SID14727391

ID: ALA1468243

Chembl Id: CHEMBL1468243

Cas Number: 42292-42-2

PubChem CID: 826660

Max Phase: Preclinical

Molecular Formula: C16H10Cl2N4

Molecular Weight: 329.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2

Standard InChI:  InChI=1S/C16H10Cl2N4/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)19-8-15-21-20-9-22(14)15/h1-7,9H,8H2

Standard InChI Key:  BDQFWTZESHZRGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1468243

   8-chloro-6-(2-chlorophenyl)-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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 329.19

Molecular Weight (Monoisotopic): 328.0283

AlogP: 3.93

#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: 4.15

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays