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

ID: ALA398616

PubChem CID: 24777792

Max Phase: Preclinical

Molecular Formula: C35H39Cl2N5O5

Molecular Weight: 680.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H39Cl2N5O5/c1-24(43)39-16-19-41(22-32(38)44)35(47)31-21-33(45)40(17-14-27-12-13-28(36)20-30(27)37)23-34(46)42(31)18-15-29(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,29,31H,14-19,21-23H2,1H3,(H2,38,44)(H,39,43)

Standard InChI Key:  AJFBBDWENSRLGH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA398616

   N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-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: 680.63

Molecular Weight (Monoisotopic): 679.2328

AlogP: 3.64

#Rotatable Bonds: 14

Polar Surface Area: 133.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: -0.98

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