1-(3',3'-diphenylpropyl)-4-[2'-(2'',4''-dichlorophenyl)ethyl]-7-[N-(aminocarbonylmethyl)-N-(cyclopropyl)aminocarbonyl]perhydro-1,4-diazepine-2,5-dione

ID: ALA400524

PubChem CID: 24777789

Max Phase: Preclinical

Molecular Formula: C34H36Cl2N4O4

Molecular Weight: 635.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CN(C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1)C1CC1

Standard InChI:  InChI=1S/C34H36Cl2N4O4/c35-26-12-11-25(29(36)19-26)15-17-38-22-33(43)39(30(20-32(38)42)34(44)40(21-31(37)41)27-13-14-27)18-16-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,27-28,30H,13-18,20-22H2,(H2,37,41)

Standard InChI Key:  XCEXVKUAXLXVKS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA400524

   N-(2-amino-2-oxoethyl)-N-cyclopropyl-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 635.59

Molecular Weight (Monoisotopic): 634.2114

AlogP: 4.66

#Rotatable Bonds: 12

Polar Surface Area: 104.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: -1.00

References

1. Mondragón L, Orzáez M, Sanclimens G, Moure A, Armiñán A, Sepúlveda P, Messeguer A, Vicent MJ, Pérez-Payá E..  (2008)  Modulation of cellular apoptosis with apoptotic protease-activating factor 1 (Apaf-1) inhibitors.,  51  (3): [PMID:18197610] [10.1021/jm701195j]

Source

Source(1):

• Scientific Literature