(2S,3R)-1-((S)-3,3-dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-3-phenoxy-N-((S)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

ID: ALA4460352

Chembl Id: CHEMBL4460352

PubChem CID: 155528030

Max Phase: Preclinical

Molecular Formula: C31H42N4O4

Molecular Weight: 534.70

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](Oc2ccccc2)[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C

Standard InChI:  InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-25(39-22-14-7-6-8-15-22)26(35)29(37)33-24-17-11-13-21-12-9-10-16-23(21)24/h6-10,12,14-16,20,24-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,24-,25+,26-,27+/m0/s1

Standard InChI Key:  SDDMSHTWVZCZTR-XZBVMJHXSA-N

Alternative Forms

  1. Parent:

    ALA4460352

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Associated Targets(Human)

XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CASP9 Tchem Caspase-9 (154 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 534.70Molecular Weight (Monoisotopic): 534.3206AlogP: 3.37#Rotatable Bonds: 8
Polar Surface Area: 99.77Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.37CX Basic pKa: 8.60CX LogP: 3.64CX LogD: 2.41
Aromatic Rings: 2Heavy Atoms: 39QED Weighted: 0.48Np Likeness Score: 0.06

References

1. Cong H, Xu L, Wu Y, Qu Z, Bian T, Zhang W, Xing C, Zhuang C..  (2019)  Inhibitor of Apoptosis Protein (IAP) Antagonists in Anticancer Agent Discovery: Current Status and Perspectives.,  62  (12): [PMID:30676015] [10.1021/acs.jmedchem.8b01668]

Source