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

ID: ALA2251347

Chembl Id: CHEMBL2251347

PubChem CID: 16127031

Max Phase: Preclinical

Molecular Formula: C18H19N5O3S

Molecular Weight: 385.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H19N5O3S/c1-11-9-12(2)23-17(19-11)20-18(21-23)27-10-13-7-5-6-8-14(13)15(22-26-4)16(24)25-3/h5-9H,10H2,1-4H3/b22-15+

Standard InChI Key:  MCISOWKPCQZINR-PXLXIMEGSA-N

Alternative Forms

1. Parent:

   

   ALA2251347

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

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: 385.45

Molecular Weight (Monoisotopic): 385.1209

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 90.97

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.28

Np Likeness Score: -1.62

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