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

ID: ALA2251348

Chembl Id: CHEMBL2251348

PubChem CID: 16127105

Max Phase: Preclinical

Molecular Formula: C21H21N7O4S2

Molecular Weight: 499.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1

Standard InChI:  InChI=1S/C21H21N7O4S2/c1-12-9-13(2)28-19(22-12)23-20(26-28)33-11-16-24-25-21(32-16)34-10-14-7-5-6-8-15(14)17(27-31-4)18(29)30-3/h5-9H,10-11H2,1-4H3/b27-17+

Standard InChI Key:  WKOYKPIGWATIQF-WPWMEQJKSA-N

Alternative Forms

1. Parent:

   

   ALA2251348

   methyl (2E)-2-[2-[[5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-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: 499.58

Molecular Weight (Monoisotopic): 499.1096

AlogP: 3.23

#Rotatable Bonds: 9

Polar Surface Area: 129.89

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: -1.97

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