10-acetyl-11-(3-(benzyloxy)-4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

ID: ALA1673156

Chembl Id: CHEMBL1673156

Max Phase: Preclinical

Molecular Formula: C31H32N2O4

Molecular Weight: 496.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1

Standard InChI:  InChI=1S/C31H32N2O4/c1-20(34)33-25-13-9-8-12-23(25)32-24-17-31(2,3)18-26(35)29(24)30(33)22-14-15-27(36-4)28(16-22)37-19-21-10-6-5-7-11-21/h5-16,30,32H,17-19H2,1-4H3

Standard InChI Key:  LZOBUTUXJXUMAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1673156

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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: 496.61

Molecular Weight (Monoisotopic): 496.2362

AlogP: 6.44

#Rotatable Bonds: 5

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.58

References

1. Nyanguile O, Pauwels F, Van den Broeck W, Boutton CW, Quirynen L, Ivens T, van der Helm L, Vandercruyssen G, Mostmans W, Delouvroy F, Dehertogh P, Cummings MD, Bonfanti JF, Simmen KA, Raboisson P..  (2008)  1,5-benzodiazepines, a novel class of hepatitis C virus polymerase nonnucleoside inhibitors.,  52  (12): [PMID:18852280] [10.1128/aac.00669-08]

Source

Source(1):

• Scientific Literature