8-Chloro-6-(2-chlorophenyl)-10-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

ID: ALA5198193

Chembl Id: CHEMBL5198193

PubChem CID: 168289365

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N4

Molecular Weight: 343.22

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c1-n1cnnc1CN=C2c1ccccc1Cl

Standard InChI:  InChI=1S/C17H12Cl2N4/c1-10-6-11(18)7-13-16(12-4-2-3-5-14(12)19)20-8-15-22-21-9-23(15)17(10)13/h2-7,9H,8H2,1H3

Standard InChI Key:  VURNCQWQZXQNMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198193

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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: 343.22

Molecular Weight (Monoisotopic): 342.0439

AlogP: 4.23

#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: 4.26

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.20

References

1. Tanaka R, Makino K, Tabata H, Oshitari T, Natsugari H, Takahashi H..  (2022)  Axial chirality and affinity at the GABA_A receptor of triazolobenzodiazepines.,  64  [PMID:35472555] [10.1016/j.bmc.2022.116758]

Source

Source(1):

• Scientific Literature