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

ID: ALA5205013

Chembl Id: CHEMBL5205013

PubChem CID: 21930934

Max Phase: Preclinical

Molecular Formula: C19H14N4

Molecular Weight: 298.35

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2

Standard InChI:  InChI=1S/C19H14N4/c1-3-14-9-10-17-16(11-14)19(15-7-5-4-6-8-15)20-12-18-22-21-13(2)23(17)18/h1,4-11H,12H2,2H3

Standard InChI Key:  YMFJMRVJWVJJAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205013

   8-Acetylenyl-1-methyl-6-phenyl-4h-s-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: 298.35

Molecular Weight (Monoisotopic): 298.1218

AlogP: 2.91

#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: 5.35

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.88

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