ID: ALA4217303

Max Phase: Preclinical

Molecular Formula: C13H8BrN3O

Molecular Weight: 302.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(Br)cc1)n1nnc2ccccc21

Standard InChI:  InChI=1S/C13H8BrN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H

Standard InChI Key:  HJPNHGVNYCBIIB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 302.13

Molecular Weight (Monoisotopic): 300.9851

AlogP: 2.88

#Rotatable Bonds: 1

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.87

References

1. Chen JJF, Visco DP..  (2017)  Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models.,  140  [PMID:28918098] [10.1016/j.ejmech.2017.08.056]

2. 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(1):

• Scientific Literature