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

ID: ALA400523

PubChem CID: 24777674

Max Phase: Preclinical

Molecular Formula: C39H39Cl2FN4O4

Molecular Weight: 717.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CN(CCc1ccc(F)cc1)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C39H39Cl2FN4O4/c40-31-14-13-30(34(41)23-31)18-21-44-26-38(49)46(22-19-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29)35(24-37(44)48)39(50)45(25-36(43)47)20-17-27-11-15-32(42)16-12-27/h1-16,23,33,35H,17-22,24-26H2,(H2,43,47)

Standard InChI Key:  MLHYRMAHHNPTRV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA400523

   N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-N-[2-(4-fluorophenyl)ethyl]-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: 717.67

Molecular Weight (Monoisotopic): 716.2332

AlogP: 5.88

#Rotatable Bonds: 14

Polar Surface Area: 104.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: -1.02

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