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

ID: ALA252123

PubChem CID: 24777790

Max Phase: Preclinical

Molecular Formula: C36H40Cl2N4O5

Molecular Weight: 679.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CN(CC1CCCO1)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C36H40Cl2N4O5/c37-28-14-13-27(31(38)20-28)15-17-40-24-35(45)42(18-16-30(25-8-3-1-4-9-25)26-10-5-2-6-11-26)32(21-34(40)44)36(46)41(23-33(39)43)22-29-12-7-19-47-29/h1-6,8-11,13-14,20,29-30,32H,7,12,15-19,21-24H2,(H2,39,43)

Standard InChI Key:  LDTMVMCGYNZNOI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA252123

   N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-N-(oxolan-2-ylmethyl)-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: 679.64

Molecular Weight (Monoisotopic): 678.2376

AlogP: 4.68

#Rotatable Bonds: 13

Polar Surface Area: 113.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.28

Np Likeness Score: -0.85

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