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2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]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 9d6c5efb-9fbd-47d9-998f-72eb7f7b7d9a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H67N17O20/c1-20(42(77)54-16-37(74)58-24-4-3-9-63(84)47(24)82)56-36(73)15-53-43(78)21(2)57-46(81)30(13-34(49)71)65(85)48(83)27(19-67)60-38(75)17-55-44(79)23-5-7-51-40(61-23)26(18-66)62-45(80)28-6-8-52-41-25(59-35(72)14-33(70)39(50)76)10-22-11-31(68)32(69)12-29(22)64(28)41/h10-12,20-21,23-24,26-28,30,33,52,66-68,70,84-85H,3-9,13-19H2,1-2H3,(H2,49,71)(H2,50,76)(H,51,61)(H,53,78)(H,54,77)(H,55,79)(H,56,73)(H,57,81)(H,58,74)(H,59,72)(H,60,75)(H,62,80)
InChI Key RWLGLNKWSVDAQH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H67N17O20
Molecular Weight 1202.10 g/mol
Exact Mass 1201.47482759 g/mol
Topological Polar Surface Area (TPSA) 567.00 Ų
XlogP -9.80
Atomic LogP (AlogP) -9.78
H-Bond Acceptor 24
H-Bond Donor 19
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7869 78.69%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.4985 49.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8673 86.73%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8715 87.15%
CYP3A4 substrate + 0.7513 75.13%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8489 84.89%
CYP3A4 inhibition + 0.5457 54.57%
CYP2C9 inhibition - 0.7870 78.70%
CYP2C19 inhibition - 0.7454 74.54%
CYP2D6 inhibition - 0.8430 84.30%
CYP1A2 inhibition - 0.8167 81.67%
CYP2C8 inhibition + 0.8231 82.31%
CYP inhibitory promiscuity - 0.8573 85.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5535 55.35%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6570 65.70%
Micronuclear + 0.9500 95.00%
Hepatotoxicity - 0.5166 51.66%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7708 77.08%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.6616 66.16%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.5933 59.33%
Glucocorticoid receptor binding + 0.6557 65.57%
Aromatase binding + 0.7130 71.30%
PPAR gamma + 0.6848 68.48%
Honey bee toxicity - 0.6603 66.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6582 65.82%
Fish aquatic toxicity - 0.7488 74.88%

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 99.94% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.16% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.56% 93.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.85% 98.05%
CHEMBL204 P00734 Thrombin 97.19% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.98% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.98% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 96.91% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.61% 90.71%
CHEMBL259 P32245 Melanocortin receptor 4 94.78% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 94.04% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.99% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL236 P41143 Delta opioid receptor 92.96% 99.35%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.71% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.65% 89.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 92.01% 97.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.67% 98.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.84% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.67% 89.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.26% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.23% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.05% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.04% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.90% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.50% 95.89%
CHEMBL3384 Q16512 Protein kinase N1 87.23% 80.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.20% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.20% 94.75%
CHEMBL4015 P41597 C-C chemokine receptor type 2 87.03% 98.57%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.63% 97.47%
CHEMBL220 P22303 Acetylcholinesterase 86.22% 94.45%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.98% 96.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.66% 96.47%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.73% 93.33%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.31% 96.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.63% 93.03%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.59% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.57% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.22% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.17% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.68% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 82.05% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.65% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.54% 96.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.42% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.37% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.58% 92.94%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.41% 99.18%

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 163187310
LOTUS LTS0026953
wikiData Q104195622