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(2S)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-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 28090167-578e-4839-91e7-4df3159ee463
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25?,26?,27?,28?,29-,30+/m0/s1
InChI Key YNAKQOCSOOKXJP-IFNBDZAXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44N6O5
Molecular Weight 616.70 g/mol
Exact Mass 616.33731853 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL204 P00734 Thrombin 28 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL221 P23219 Cyclooxygenase-1 99.81% 90.17%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.24% 98.33%
CHEMBL5028 O14672 ADAM10 94.36% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.58% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.64% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.05% 93.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.84% 96.67%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 89.35% 96.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.31% 95.56%
CHEMBL2327 P21452 Neurokinin 2 receptor 88.76% 98.89%
CHEMBL2514 O95665 Neurotensin receptor 2 87.31% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.14% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.11% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 85.52% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.30% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.19% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.13% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.45% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.80% 90.71%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.62% 89.33%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.35% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.26% 95.00%
CHEMBL1255126 O15151 Protein Mdm4 80.02% 90.20%

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 21777541
LOTUS LTS0219292
wikiData Q75058423