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[(2R)-2-[[(1S,4aR)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,4a-dihydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl] formate

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 71bd1cec-6dac-425e-b89a-8c254c1b4d11
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name [(2R)-2-[[(1S,4aR)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,4a-dihydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl] formate
SMILES (Canonical) CC(C(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC1CCCN(C1=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(COC=O)NC(=O)C2CC=NC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)N)O)O)O
SMILES (Isomeric) C[C@@H]([C@@H](C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCN(C1=O)O)NC(=O)[C@H](CCCN(C=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](COC=O)NC(=O)[C@@H]2CC=N[C@H]3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)N)O)O)O
InChI InChI=1S/C55H84N18O21/c1-27(77)43(52(89)65-30(8-3-4-15-56)46(83)66-33-11-7-19-72(93)54(33)91)70-53(90)44(28(2)78)69-48(85)32(10-6-18-71(92)25-75)63-49(86)35(23-74)67-47(84)31(9-5-16-61-55(58)59)64-50(87)36(24-94-26-76)68-51(88)37-14-17-60-45-34(62-42(82)13-12-41(57)81)20-29-21-39(79)40(80)22-38(29)73(37)45/h17,20-22,25-28,30-33,35-37,43-45,74,77-80,92-93H,3-16,18-19,23-24,56H2,1-2H3,(H2,57,81)(H,62,82)(H,63,86)(H,64,87)(H,65,89)(H,66,83)(H,67,84)(H,68,88)(H,69,85)(H,70,90)(H4,58,59,61)/t27-,28-,30-,31-,32-,33-,35+,36+,37-,43-,44-,45-/m0/s1
InChI Key QTSUWBVHPRTSMB-FQZZUHABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H84N18O21
Molecular Weight 1333.40 g/mol
Exact Mass 1332.60584176 g/mol
Topological Polar Surface Area (TPSA) 620.00 Ų
XlogP -8.90
Atomic LogP (AlogP) -8.56
H-Bond Acceptor 25
H-Bond Donor 20
Rotatable Bonds 39

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-2-[[(1S,4aR)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,4a-dihydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl] formate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7812 78.12%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6141 61.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8617 86.17%
CYP3A4 substrate + 0.7547 75.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8160 81.60%
CYP3A4 inhibition - 0.5085 50.85%
CYP2C9 inhibition - 0.7830 78.30%
CYP2C19 inhibition - 0.7638 76.38%
CYP2D6 inhibition - 0.8698 86.98%
CYP1A2 inhibition - 0.7311 73.11%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.9051 90.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5293 52.93%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7502 75.02%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6880 68.80%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.6238 62.38%
skin sensitisation - 0.8286 82.86%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.7649 76.49%
Acute Oral Toxicity (c) III 0.5851 58.51%
Estrogen receptor binding + 0.5310 53.10%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.7242 72.42%
Glucocorticoid receptor binding + 0.7977 79.77%
Aromatase binding + 0.7849 78.49%
PPAR gamma + 0.7248 72.48%
Honey bee toxicity - 0.6683 66.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8386 83.86%

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 99.68% 98.95%
CHEMBL204 P00734 Thrombin 99.27% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.03% 93.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 98.71% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.84% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.83% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.73% 90.71%
CHEMBL259 P32245 Melanocortin receptor 4 95.10% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.52% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.10% 96.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.66% 88.42%
CHEMBL230 P35354 Cyclooxygenase-2 93.45% 89.63%
CHEMBL2514 O95665 Neurotensin receptor 2 93.25% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.08% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.54% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.00% 91.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.48% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.25% 90.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.81% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.74% 95.89%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.09% 92.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.93% 96.47%
CHEMBL3837 P07711 Cathepsin L 88.90% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 88.75% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.20% 94.66%
CHEMBL4015 P41597 C-C chemokine receptor type 2 88.07% 98.57%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 87.86% 98.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.15% 99.15%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.13% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.95% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.66% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.31% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.79% 94.33%
CHEMBL1255126 O15151 Protein Mdm4 83.70% 90.20%
CHEMBL1873 P00750 Tissue-type plasminogen activator 83.26% 93.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.28% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.04% 93.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL2424 Q04760 Glyoxalase I 81.84% 91.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.83% 93.40%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.65% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.56% 93.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.13% 91.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 80.87% 96.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.82% 97.23%
CHEMBL3776 Q14790 Caspase-8 80.80% 97.06%
CHEMBL5028 O14672 ADAM10 80.63% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.30% 99.23%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.24% 90.24%

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 163098188
LOTUS LTS0030689
wikiData Q105227907