Methoxyimino-[2-(4-oxo-4H-thiochromen-2-ylsulfanyl-methyl)-phenyl]acetic Acid Methyl Ester

ID: ALA2251343

Chembl Id: CHEMBL2251343

PubChem CID: 16127027

Max Phase: Preclinical

Molecular Formula: C20H17NO4S2

Molecular Weight: 399.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CSc1cc(=O)c2ccccc2s1

Standard InChI:  InChI=1S/C20H17NO4S2/c1-24-20(23)19(21-25-2)14-8-4-3-7-13(14)12-26-18-11-16(22)15-9-5-6-10-17(15)27-18/h3-11H,12H2,1-2H3/b21-19+

Standard InChI Key:  KZLXPIKMCDCMKF-XUTLUUPISA-N

Alternative Forms

1. Parent:

   

   ALA2251343

   methyl (2E)-2-methoxyimino-2-[2-[(4-oxothiochromen-2-yl)sulfanylmethyl]phenyl]acetate

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: 399.49

Molecular Weight (Monoisotopic): 399.0599

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 64.96

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: -0.47

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