(S)-7-[N-Aminocarbonylmethyl-N-(2',4'-dichlorophenethyl)aminocarbonyl]-4-(2',4'-dichlorophenethyl)-1-(3',3'-diphenylpropyl)perhydro-1,4-diazepine-2,5-dione

ID: ALA2203815

PubChem CID: 71454006

Max Phase: Preclinical

Molecular Formula: C39H38Cl4N4O4

Molecular Weight: 768.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C39H38Cl4N4O4/c40-30-13-11-28(33(42)21-30)15-18-45-25-38(50)47(20-17-32(26-7-3-1-4-8-26)27-9-5-2-6-10-27)35(23-37(45)49)39(51)46(24-36(44)48)19-16-29-12-14-31(41)22-34(29)43/h1-14,21-22,32,35H,15-20,23-25H2,(H2,44,48)/t35-/m0/s1

Standard InChI Key:  YSUHYGYGQFSKDT-DHUJRADRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2203815

   (5S)-N-(2-amino-2-oxoethyl)-N,1-bis[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: 768.57

Molecular Weight (Monoisotopic): 766.1647

AlogP: 7.05

#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: 6.80

CX LogD: 6.80

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -0.80

References

1. Moure A, Orzáez M, Sancho M, Messeguer A..  (2012)  Synthesis of enantiomerically pure perhydro-1,4-diazepine-2,5-dione and 1,4-piperazine-2,5-dione derivatives exhibiting potent activity as apoptosis inhibitors.,  22  (23): [PMID:23079529] [10.1016/j.bmcl.2012.09.078]

Source

Source(1):

• Scientific Literature