(S)-8-Ethynyl-1,4-dimethyl-6-phenyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine

ID: ALA5189080

Chembl Id: CHEMBL5189080

PubChem CID: 59535580

Max Phase: Preclinical

Molecular Formula: C20H16N4

Molecular Weight: 312.38

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3/t13-/m0/s1

Standard InChI Key:  ZYQKNGNVEVNORP-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA5189080

   (4S)-8-ethynyl-1,4-dimethyl-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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 312.38

Molecular Weight (Monoisotopic): 312.1375

AlogP: 3.47

#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: 5.07

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.90

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