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(2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7a4cc452-e649-47d0-a761-874ac879a651
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide
SMILES (Canonical) CC(C(=O)NC(CCCCN)C(=O)NCC(=O)NCC(=O)N(C(CC(=O)N)C(=O)NC(CCC(=O)N)C1=NCCC(N1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC2CCCN(C2=O)C)O)NC(=O)C3CCNC4=C(C=C5C=C(C(=O)C=C5N34)O)NC(=O)CCC(=O)N
SMILES (Isomeric) C[C@H](C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)N([C@@H](CC(=O)N)C(=O)N[C@H](CCC(=O)N)C1=NCCC(N1)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@H]2CCCN(C2=O)C)O)NC(=O)[C@@H]3CCNC4=C(C=C5C=C(C(=O)C=C5N34)O)NC(=O)CCC(=O)N
InChI InChI=1S/C55H81N19O18/c1-26(49(85)70-32-8-6-18-72(3)55(32)91)64-52(88)34(25-75)71-51(87)31-13-16-60-46(67-31)29(9-10-40(57)78)68-54(90)37(22-42(59)80)74(92)45(83)24-62-44(82)23-63-50(86)30(7-4-5-15-56)69-48(84)27(2)65-53(89)35-14-17-61-47-33(66-43(81)12-11-41(58)79)19-28-20-38(76)39(77)21-36(28)73(35)47/h19-21,26-27,29-32,34-35,37,61,75-76,92H,4-18,22-25,56H2,1-3H3,(H2,57,78)(H2,58,79)(H2,59,80)(H,60,67)(H,62,82)(H,63,86)(H,64,88)(H,65,89)(H,66,81)(H,68,90)(H,69,84)(H,70,85)(H,71,87)/t26-,27-,29-,30-,31?,32+,34+,35+,37+/m1/s1
InChI Key ZPQGHTFEPMCGAB-IKJDVBAPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H81N19O18
Molecular Weight 1296.30 g/mol
Exact Mass 1295.60069681 g/mol
Topological Polar Surface Area (TPSA) 575.00 Ų
XlogP -9.30
Atomic LogP (AlogP) -7.74
H-Bond Acceptor 23
H-Bond Donor 18
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8339 83.39%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.5754 57.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8967 89.67%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8699 86.99%
CYP3A4 substrate + 0.7593 75.93%
CYP2C9 substrate - 0.5961 59.61%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.6008 60.08%
CYP2C9 inhibition - 0.7653 76.53%
CYP2C19 inhibition - 0.8013 80.13%
CYP2D6 inhibition - 0.7879 78.79%
CYP1A2 inhibition - 0.8326 83.26%
CYP2C8 inhibition + 0.8311 83.11%
CYP inhibitory promiscuity - 0.9624 96.24%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5766 57.66%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7569 75.69%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6749 67.49%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5144 51.44%
skin sensitisation - 0.8284 82.84%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5694 56.94%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.5800 58.00%
Androgen receptor binding + 0.7552 75.52%
Thyroid receptor binding + 0.6416 64.16%
Glucocorticoid receptor binding + 0.6987 69.87%
Aromatase binding + 0.7572 75.72%
PPAR gamma + 0.7067 70.67%
Honey bee toxicity - 0.6382 63.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.5087 50.87%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.93% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 99.79% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 99.64% 89.63%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.46% 93.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 99.32% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.25% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.36% 98.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 98.12% 95.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 97.93% 98.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.19% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.72% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.50% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.39% 90.71%
CHEMBL259 P32245 Melanocortin receptor 4 96.39% 95.38%
CHEMBL1937 Q92769 Histone deacetylase 2 95.75% 94.75%
CHEMBL236 P41143 Delta opioid receptor 95.60% 99.35%
CHEMBL2593 P30419 Peptide N-myristoyltransferase 1 94.39% 93.45%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 93.78% 95.20%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.92% 94.66%
CHEMBL2514 O95665 Neurotensin receptor 2 92.55% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.17% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.14% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.95% 96.00%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 91.59% 97.98%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.36% 95.00%
CHEMBL3384 Q16512 Protein kinase N1 91.18% 80.71%
CHEMBL249 P25103 Neurokinin 1 receptor 91.15% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.09% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.00% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.54% 97.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.96% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.88% 82.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.85% 96.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.72% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.67% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.64% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.38% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.18% 98.59%
CHEMBL1255126 O15151 Protein Mdm4 88.56% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.24% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.94% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.92% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.58% 96.47%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.55% 97.53%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.24% 95.83%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.78% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.01% 95.89%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.92% 82.86%
CHEMBL4015 P41597 C-C chemokine receptor type 2 85.62% 98.57%
CHEMBL1873 P00750 Tissue-type plasminogen activator 85.36% 93.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.57% 97.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.29% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.41% 99.15%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.35% 91.38%
CHEMBL340 P08684 Cytochrome P450 3A4 82.76% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL204 P00734 Thrombin 82.23% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.59% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 80.41% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.27% 89.34%
CHEMBL5255 O00206 Toll-like receptor 4 80.14% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163187306
LOTUS LTS0026290
wikiData Q105381117