N-(3,5-Dimethylphenyl)-2-[5-(4-ethoxyphenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]acetamide

ID: ALA3731984

Chembl Id: CHEMBL3731984

PubChem CID: 53464234

Max Phase: Preclinical

Molecular Formula: C20H22N4O2S

Molecular Weight: 382.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]2)cc1

Standard InChI:  InChI=1S/C20H22N4O2S/c1-4-26-17-7-5-15(6-8-17)19-22-20(24-23-19)27-12-18(25)21-16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,23,24)

Standard InChI Key:  JCARBOHBFYSHSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731984

   N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]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: 382.49

Molecular Weight (Monoisotopic): 382.1463

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.37

CX Basic pKa: 1.73

CX LogP: 4.06

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -2.00

References

1.  (2011)  Small-molecule choline kinase inhibitors as anti-cancer therapeutics, 

Source

Source(1):

• Patent Bioactivity Data