2-benzotriazole-1-yl-1-(4-chloro-phenyl)-ethanone

ID: ALA203543

Chembl Id: CHEMBL203543

Cas Number: 124041-74-3

PubChem CID: 677475

Max Phase: Preclinical

Molecular Formula: C14H10ClN3O

Molecular Weight: 271.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C14H10ClN3O/c15-11-7-5-10(6-8-11)14(19)9-18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2

Standard InChI Key:  MNHUQWLYQCWPDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA203543

   2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone

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: 271.71

Molecular Weight (Monoisotopic): 271.0512

AlogP: 2.97

#Rotatable Bonds: 3

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.47

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -2.21

References

1. Nanjunda Swamy S, Basappa, Sarala G, Priya BS, Gaonkar SL, Shashidhara Prasad J, Rangappa KS..  (2006)  Microwave-assisted synthesis of N-alkylated benzotriazole derivatives: antimicrobial studies.,  16  (4): [PMID:16298529] [10.1016/j.bmcl.2005.10.084]

2. PubChem BioAssay data set, 

3. Hameed S, Kanwal, Seraj F, Rafique R, Chigurupati S, Wadood A, Rehman AU, Venugopal V, Salar U, Taha M, Khan KM..  (2019)  Synthesis of benzotriazoles derivatives and their dual potential as α-amylase and α-glucosidase inhibitors in vitro: Structure-activity relationship, molecular docking, and kinetic studies.,  183  [PMID:31514061] [10.1016/j.ejmech.2019.111677]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays