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

ID: ALA5198159

Chembl Id: CHEMBL5198159

Cas Number: 1349115-59-8

PubChem CID: 71811108

Max Phase: Preclinical

Molecular Formula: C18H13N5

Molecular Weight: 299.34

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2

Standard InChI:  InChI=1S/C18H13N5/c1-3-13-7-8-16-14(10-13)18(15-6-4-5-9-19-15)20-11-17-22-21-12(2)23(16)17/h1,4-10H,11H2,2H3

Standard InChI Key:  LQKOTGTWBANJBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198159

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

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: 299.34

Molecular Weight (Monoisotopic): 299.1171

AlogP: 2.30

#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: 2.79

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -1.10

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