rac-8-chloro-6-(2-chlorophenyl)-1,10-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

ID: ALA5175769

Chembl Id: CHEMBL5175769

PubChem CID: 168274541

Max Phase: Preclinical

Molecular Formula: C18H14Cl2N4

Molecular Weight: 357.24

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c1-n1c(C)nnc1CN=C2c1ccccc1Cl

Standard InChI:  InChI=1S/C18H14Cl2N4/c1-10-7-12(19)8-14-17(13-5-3-4-6-15(13)20)21-9-16-23-22-11(2)24(16)18(10)14/h3-8H,9H2,1-2H3

Standard InChI Key:  NBIXCICOQALDEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175769

   ---

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: 357.24

Molecular Weight (Monoisotopic): 356.0596

AlogP: 4.54

#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: 4.37

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.05

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]

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]

3. 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