2-[2-(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)phenyl]-3-methoxyacrylic Acid Methyl Ester

ID: ALA2251268

Chembl Id: CHEMBL2251268

PubChem CID: 16128212

Max Phase: Preclinical

Molecular Formula: C20H20N4O3S

Molecular Weight: 396.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccccc2)n1N

Standard InChI:  InChI=1S/C20H20N4O3S/c1-26-12-17(19(25)27-2)16-11-7-6-10-15(16)13-28-20-23-22-18(24(20)21)14-8-4-3-5-9-14/h3-12H,13,21H2,1-2H3/b17-12+

Standard InChI Key:  AMWQONZQPHJXBH-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA2251268

   methyl (E)-2-[2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

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: 396.47

Molecular Weight (Monoisotopic): 396.1256

AlogP: 3.11

#Rotatable Bonds: 7

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: -1.17

References

1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF..  (2007)  Design, synthesis, and fungicidal activities of new strobilurin derivatives.,  55  (8): [PMID:17371044] [10.1021/jf0632987]

Source

Source(1):

• Scientific Literature