ID: ALA5207561

Max Phase: Preclinical

Molecular Formula: C16H22O6S

Molecular Weight: 342.41

Representations

Canonical SMILES:  CCCCS(=O)(=O)Oc1ccc(/C=C/C(=O)OCC)cc1OC

Standard InChI:  InChI=1S/C16H22O6S/c1-4-6-11-23(18,19)22-14-9-7-13(12-15(14)20-3)8-10-16(17)21-5-2/h7-10,12H,4-6,11H2,1-3H3/b10-8+

Standard InChI Key:  VNGVPQNGWKDPSU-CSKARUKUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.41

Molecular Weight (Monoisotopic): 342.1137

AlogP: 2.78

#Rotatable Bonds: 9

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -0.09

References

1. Yang YS, Wang B, Zhou KM, Liu J, Jiao QC, Qin P..  (2022)  Discovery of derivatives from Spartina alterniflora-sourced moiety as xanthine oxidase inhibitors to lower uric acid.,  73  [PMID:35902063] [10.1016/j.bmcl.2022.128907]

Source

Source(1):

• Scientific Literature