8-bromo-1-methyl-6-(pyridin-2-yl)-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine

ID: ALA3246831

Chembl Id: CHEMBL3246831

Cas Number: 39243-02-2

PubChem CID: 12562545

Max Phase: Preclinical

Molecular Formula: C16H12BrN5

Molecular Weight: 354.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2

Standard InChI:  InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3

Standard InChI Key:  BGRWSFIQQPVEML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3246831

   Pyrazolam

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: 354.21

Molecular Weight (Monoisotopic): 353.0276

AlogP: 3.08

#Rotatable Bonds: 1

Polar Surface Area: 55.96

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.75

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.94

References

1. Hester JB, Von Voigtlander P..  (1979)  6-Aryl-4H-s-triazolo[4,3-a][1,4]benzodiazepines. Influence of 1-substitution on pharmacological activity.,  22  (11): [PMID:42799] [10.1021/jm00197a021]

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