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

ID: ALA5179977

Chembl Id: CHEMBL5179977

PubChem CID: 14851900

Max Phase: Preclinical

Molecular Formula: C19H13FN4

Molecular Weight: 316.34

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C)n1-2

Standard InChI:  InChI=1S/C19H13FN4/c1-3-13-8-9-17-15(10-13)19(14-6-4-5-7-16(14)20)21-11-18-23-22-12(2)24(17)18/h1,4-10H,11H2,2H3

Standard InChI Key:  GTOBFJHFOZIFFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179977

   8-ethynyl-6-(2-fluorophenyl)-1-methyl-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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.34

Molecular Weight (Monoisotopic): 316.1124

AlogP: 3.05

#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: 4.33

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.08

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