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

ID: ALA2251337

Chembl Id: CHEMBL2251337

PubChem CID: 16126941

Max Phase: Preclinical

Molecular Formula: C19H20N4O3S

Molecular Weight: 384.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nc2nc(C)cc(C)n2n1

Standard InChI:  InChI=1S/C19H20N4O3S/c1-12-9-13(2)23-18(20-12)21-19(22-23)27-11-14-7-5-6-8-15(14)16(10-25-3)17(24)26-4/h5-10H,11H2,1-4H3/b16-10+

Standard InChI Key:  IKXPWJBFCKIHDZ-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA2251337

   Methyl 2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)phenyl]-3-methoxyacrylate

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: 384.46

Molecular Weight (Monoisotopic): 384.1256

AlogP: 3.19

#Rotatable Bonds: 6

Polar Surface Area: 78.61

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.28

Np Likeness Score: -1.42

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