2-[2-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-phenyl]-3-methoxyacrylicAcid Methyl Ester

ID: ALA2251266

Chembl Id: CHEMBL2251266

PubChem CID: 16128210

Max Phase: Preclinical

Molecular Formula: C18H20N2O3S

Molecular Weight: 344.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H20N2O3S/c1-12-9-13(2)20-18(19-12)24-11-14-7-5-6-8-15(14)16(10-22-3)17(21)23-4/h5-10H,11H2,1-4H3/b16-10+

Standard InChI Key:  JAHIZPAAPWFPIY-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA2251266

   methyl (E)-2-[2-[(4,6-dimethylpyrimidin-2-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: 344.44

Molecular Weight (Monoisotopic): 344.1195

AlogP: 3.55

#Rotatable Bonds: 6

Polar Surface Area: 61.31

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.50

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: -0.67

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