7-bromo-5-(2-fluorophenyl)-1H-benzo[e][1,4]diazepin-2(3H)-one

ID: ALA3274851

Chembl Id: CHEMBL3274851

Cas Number: 2647-50-9

PubChem CID: 12947024

Max Phase: Preclinical

Molecular Formula: C15H10BrFN2O

Molecular Weight: 333.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1

Standard InChI:  InChI=1S/C15H10BrFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

Standard InChI Key:  ZRKDDZBVSZLOFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3274851

   Flubromazepam

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: 333.16

Molecular Weight (Monoisotopic): 331.9961

AlogP: 3.38

#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: 12.28

CX Basic pKa: 1.80

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -0.62

References

1. Blair T, Webb GA..  (1977)  Electronic factors in the structure-activity relationship of some 1,4-benzodiazepin-2-ones.,  20  (9): [PMID:926122] [10.1021/jm00219a019]

2. 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