8-bromo-1-methyl-6-phenyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine

ID: ALA3246832

Chembl Id: CHEMBL3246832

Cas Number: 71368-80-4

PubChem CID: 12562546

Max Phase: Preclinical

Molecular Formula: C17H13BrN4

Molecular Weight: 353.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2

Standard InChI:  InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

Standard InChI Key:  KCEIOBKDDQAYCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3246832

   8-bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

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: 353.22

Molecular Weight (Monoisotopic): 352.0324

AlogP: 3.69

#Rotatable Bonds: 1

Polar Surface Area: 43.07

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.71

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