(R)-7-Bromo-3-methyl-5-phenyl-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one

ID: ALA5195108

Chembl Id: CHEMBL5195108

PubChem CID: 57938611

Max Phase: Preclinical

Molecular Formula: C16H13BrN2O

Molecular Weight: 329.20

Names and Identifiers

Canonical SMILES:  C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O

Standard InChI:  InChI=1S/C16H13BrN2O/c1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)/t10-/m1/s1

Standard InChI Key:  GAONFNHSQRTFJA-SNVBAGLBSA-N

Alternative Forms

1. Parent:

   

   ALA5195108

   (3R)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.20

Molecular Weight (Monoisotopic): 328.0211

AlogP: 3.63

#Rotatable Bonds: 1

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.19

CX Basic pKa: 2.57

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.25

References

1. Golani LK, Yeunus Mian M, Ahmed T, Pandey KP, Mondal P, Sharmin D, Rezvanian S, Witkin JM, Cook JM..  (2022)  Rationalizing the binding and α subtype selectivity of synthesized imidazodiazepines and benzodiazepines at GABAA receptors by using molecular docking studies.,  62  [PMID:35218882] [10.1016/j.bmcl.2022.128637]

Source

Source(1):

• Scientific Literature