SID14739316

ID: ALA3208997

Chembl Id: CHEMBL3208997

PubChem CID: 6858398

Max Phase: Preclinical

Molecular Formula: C18H18N4O2

Molecular Weight: 322.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1

Standard InChI:  InChI=1S/C18H18N4O2/c1-14-3-5-15(6-4-14)11-24-17-8-7-16(9-18(17)23-2)10-21-22-12-19-20-13-22/h3-10,12-13H,11H2,1-2H3/b21-10+

Standard InChI Key:  MHWBEAKNLVAWFJ-UFFVCSGVSA-N

Alternative Forms

1. Parent:

   

   ALA3208997

   N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-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: 322.37

Molecular Weight (Monoisotopic): 322.1430

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 61.53

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.75

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays