5-(2-Chlorophenyl)-7-ethynyl-1-methyl-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one

ID: ALA5170217

Chembl Id: CHEMBL5170217

PubChem CID: 21065236

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O

Molecular Weight: 308.77

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C

Standard InChI:  InChI=1S/C18H13ClN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3

Standard InChI Key:  BQSIRVPTCKHWKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170217

   5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one

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: 308.77

Molecular Weight (Monoisotopic): 308.0716

AlogP: 3.14

#Rotatable Bonds: 1

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.46

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.77

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