2-{2-[5-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]phenyl}-3-methoxyacrylic Acid Methyl Ester

ID: ALA2251341

Chembl Id: CHEMBL2251341

PubChem CID: 16127026

Max Phase: Preclinical

Molecular Formula: C28H27N7O3S2

Molecular Weight: 573.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)n1-c1ccccc1

Standard InChI:  InChI=1S/C28H27N7O3S2/c1-18-14-19(2)35-26(29-18)30-27(33-35)39-17-24-31-32-28(34(24)21-11-6-5-7-12-21)40-16-20-10-8-9-13-22(20)23(15-37-3)25(36)38-4/h5-15H,16-17H2,1-4H3/b23-15+

Standard InChI Key:  GWQFBVPYBJEXMC-HZHRSRAPSA-N

Alternative Forms

1. Parent:

   

   ALA2251341

   methyl (E)-2-[2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4-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: 573.70

Molecular Weight (Monoisotopic): 573.1617

AlogP: 5.07

#Rotatable Bonds: 10

Polar Surface Area: 109.32

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.78

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -1.80

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