ID: ALA1797511

Max Phase: Preclinical

Molecular Formula: C18H16O5S

Molecular Weight: 344.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)C(=O)OC2)cc1

Standard InChI:  InChI=1S/C18H16O5S/c1-24(21,22)15-8-6-13(7-9-15)16-11-23-18(20)17(16)14-4-2-12(10-19)3-5-14/h2-9,19H,10-11H2,1H3

Standard InChI Key:  IPUXISVPZLIZNP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 344.39

Molecular Weight (Monoisotopic): 344.0718

AlogP: 2.05

#Rotatable Bonds: 4

Polar Surface Area: 80.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: 0.19

References

1. Abdellatif KR, Huang Z, Chowdhury MA, Kaufman S, Knaus EE..  (2011)  A diazen-1-ium-1,2-diolated nitric oxide donor ester prodrug of 3-(4-hydroxymethylphenyl)-4-(4-methanesulfonylphenyl)-5H-furan-2-one: synthesis, biological evaluation and nitric oxide release studies.,  21  (13): [PMID:21641217] [10.1016/j.bmcl.2011.05.017]

Source

Source(1):

• Scientific Literature