[2-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)phenyl]methoxyiminoacetic Acid Methyl Ester

ID: ALA2251344

Chembl Id: CHEMBL2251344

PubChem CID: 16127028

Max Phase: Preclinical

Molecular Formula: C17H19N3O3S

Molecular Weight: 345.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CSc1nc(C)cc(C)n1

Standard InChI:  InChI=1S/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-13-7-5-6-8-14(13)15(20-23-4)16(21)22-3/h5-9H,10H2,1-4H3/b20-15+

Standard InChI Key:  ZLVWFPFTMUPBQV-HMMYKYKNSA-N

Alternative Forms

1. Parent:

   

   ALA2251344

   methyl (2E)-2-[2-[(4,6-dimethylpyrimidin-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: 345.42

Molecular Weight (Monoisotopic): 345.1147

AlogP: 2.91

#Rotatable Bonds: 6

Polar Surface Area: 73.67

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.50

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: -0.89

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