ID: ALA1429088

Max Phase: Preclinical

Molecular Formula: C14H10N4O3

Molecular Weight: 282.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C14H10N4O3/c19-14(10-4-3-5-11(8-10)18(20)21)9-17-13-7-2-1-6-12(13)15-16-17/h1-8H,9H2

Standard InChI Key:  AXIWHINCFFOMFK-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: 282.26

Molecular Weight (Monoisotopic): 282.0753

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 90.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.47

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.42

Np Likeness Score: -2.34

References

1. PubChem BioAssay data set, 

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(2):

• Scientific Literature
• PubChem BioAssays