SID49642934

ID: ALA1550806

Chembl Id: CHEMBL1550806

Cas Number: 332151-37-8

PubChem CID: 835193

Max Phase: Preclinical

Molecular Formula: C14H14N4

Molecular Weight: 238.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3ccc(N)cc3n2)cc1C

Standard InChI:  InChI=1S/C14H14N4/c1-9-3-5-12(7-10(9)2)18-16-13-6-4-11(15)8-14(13)17-18/h3-8H,15H2,1-2H3

Standard InChI Key:  PTWAAUTXORKJSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1550806

   2-(3,4-Dimethylphenyl)benzotriazol-5-amine

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: 238.29

Molecular Weight (Monoisotopic): 238.1218

AlogP: 2.62

#Rotatable Bonds: 1

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays