2-[2-(1H-Benzoimidazol-2-ylsulfanylmethyl)-phenyl]-3-methoxyacrylicAcid Methyl Ester

ID: ALA2251269

Chembl Id: CHEMBL2251269

PubChem CID: 16126937

Max Phase: Preclinical

Molecular Formula: C19H18N2O3S

Molecular Weight: 354.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C19H18N2O3S/c1-23-11-15(18(22)24-2)14-8-4-3-7-13(14)12-25-19-20-16-9-5-6-10-17(16)21-19/h3-11H,12H2,1-2H3,(H,20,21)/b15-11+

Standard InChI Key:  MCBJQZHKXGIAMY-RVDMUPIBSA-N

Alternative Forms

1. Parent:

   

   ALA2251269

   methyl (E)-2-[2-(1H-benzimidazol-2-ylsulfanylmethyl)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: 354.43

Molecular Weight (Monoisotopic): 354.1038

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.44

CX Basic pKa: 4.22

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -0.78

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