3-Methoxy-2-[2-(4-oxo-4H-thiochromen-2-ylsulfanylmethyl)phenyl]acrylic Acid Methyl Ester

ID: ALA2251342

Chembl Id: CHEMBL2251342

PubChem CID: 16128209

Max Phase: Preclinical

Molecular Formula: C21H18O4S2

Molecular Weight: 398.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H18O4S2/c1-24-12-17(21(23)25-2)15-8-4-3-7-14(15)13-26-20-11-18(22)16-9-5-6-10-19(16)27-20/h3-12H,13H2,1-2H3/b17-12+

Standard InChI Key:  LHLKKOLQPSLRPB-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA2251342

   methyl (E)-3-methoxy-2-[2-[(4-oxothiochromen-2-yl)sulfanylmethyl]phenyl]prop-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: 398.51

Molecular Weight (Monoisotopic): 398.0647

AlogP: 4.71

#Rotatable Bonds: 6

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.26

Np Likeness Score: -0.26

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