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(2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[2-[(2R,3S,6R)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-5-oxopiperazin-2-yl]acetyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide

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 7ab8a20d-7cec-4012-8bd5-915c82d597b8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[2-[(2R,3S,6R)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-5-oxopiperazin-2-yl]acetyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45N9O8/c37-35-43-34(52)36(53)29(9-5-15-45(35)36)42-32(50)28-8-4-14-44(28)33(51)27(39-20-46)19-38-30(48)18-25-24(16-22-10-12-23(47)13-11-22)41-31(49)26(40-25)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,20,24-29,40,47,53H,4-5,8-9,14-19H2,(H,38,48)(H,39,46)(H,41,49)(H,42,50)(H2,37,43,52)/t24-,25+,26+,27-,28-,29-,36+/m0/s1
InChI Key OFIXQAFBMUEGPX-VJARGREYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45N9O8
Molecular Weight 731.80 g/mol
Exact Mass 731.33910943 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -2.26
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[2-[(2R,3S,6R)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-5-oxopiperazin-2-yl]acetyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5701 57.01%
Caco-2 - 0.8808 88.08%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.4334 43.34%
OATP2B1 inhibitior + 0.5604 56.04%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8807 88.07%
P-glycoprotein inhibitior + 0.7684 76.84%
P-glycoprotein substrate + 0.8310 83.10%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.7755 77.55%
CYP3A4 inhibition - 0.9162 91.62%
CYP2C9 inhibition - 0.8713 87.13%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.8553 85.53%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.7468 74.68%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.7574 75.74%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5744 57.44%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5646 56.46%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4746 47.46%
Acute Oral Toxicity (c) III 0.5597 55.97%
Estrogen receptor binding + 0.8192 81.92%
Androgen receptor binding + 0.7086 70.86%
Thyroid receptor binding + 0.5801 58.01%
Glucocorticoid receptor binding + 0.5662 56.62%
Aromatase binding + 0.5932 59.32%
PPAR gamma + 0.7376 73.76%
Honey bee toxicity - 0.7244 72.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.63% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.13% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.09% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.92% 90.08%
CHEMBL204 P00734 Thrombin 94.92% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.27% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.10% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.87% 82.69%
CHEMBL2514 O95665 Neurotensin receptor 2 91.32% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.21% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.61% 93.10%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.75% 98.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.75% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.18% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.96% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.67% 88.56%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.32% 98.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.13% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.04% 99.23%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.30% 96.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.10% 93.00%

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 10580793
LOTUS LTS0226479
wikiData Q105191103