SID24803119

ID: ALA1334674

Chembl Id: CHEMBL1334674

PubChem CID: 738084

Max Phase: Preclinical

Molecular Formula: C16H16N4O2

Molecular Weight: 296.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2nc3cc(C)c(NC(C)=O)cc3n2)cc1

Standard InChI:  InChI=1S/C16H16N4O2/c1-10-8-15-16(9-14(10)17-11(2)21)19-20(18-15)12-4-6-13(22-3)7-5-12/h4-9H,1-3H3,(H,17,21)

Standard InChI Key:  IATFJLQWWAEOEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1334674

   N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide

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: 296.33

Molecular Weight (Monoisotopic): 296.1273

AlogP: 2.70

#Rotatable Bonds: 3

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.76

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays