(S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-N-((S)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

ID: ALA4459769

Chembl Id: CHEMBL4459769

PubChem CID: 155527521

Max Phase: Preclinical

Molecular Formula: C27H40N4O3

Molecular Weight: 468.64

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1

Standard InChI:  InChI=1S/C27H40N4O3/c1-18(28-2)25(32)30-24(20-11-4-3-5-12-20)27(34)31-17-9-16-23(31)26(33)29-22-15-8-13-19-10-6-7-14-21(19)22/h6-7,10,14,18,20,22-24,28H,3-5,8-9,11-13,15-17H2,1-2H3,(H,29,33)(H,30,32)/t18-,22-,23-,24-/m0/s1

Standard InChI Key:  NJUHOYLCAHNNLJ-IMNFJDCFSA-N

Alternative Forms

  1. Parent:

    ALA4459769

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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
MDA-MB-231 (73002 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: 468.64Molecular Weight (Monoisotopic): 468.3100AlogP: 2.84#Rotatable Bonds: 7
Polar Surface Area: 90.54Molecular Species: BASEHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.55CX Basic pKa: 8.60CX LogP: 2.94CX LogD: 1.72
Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.57Np Likeness Score: -0.53

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