ID: ALA487656

Max Phase: Preclinical

Molecular Formula: C14H12O3S

Molecular Weight: 260.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(C2CSc3cc(O)ccc3O2)cc1

Standard InChI:  InChI=1S/C14H12O3S/c15-10-3-1-9(2-4-10)13-8-18-14-7-11(16)5-6-12(14)17-13/h1-7,13,15-16H,8H2

Standard InChI Key:  MDHLORYEYMIOHG-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: 260.31

Molecular Weight (Monoisotopic): 260.0507

AlogP: 3.32

#Rotatable Bonds: 1

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: 0.49

References

1. Buzzini P, Menichetti S, Pagliuca C, Viglianisi C, Branda E, Turchetti B..  (2008)  Antimycotic activity of 4-thioisosteres of flavonoids towards yeast and yeast-like microorganisms.,  18  (13): [PMID:18524588] [10.1016/j.bmcl.2008.05.048]

2. Lai HW, Liu ZQ..  (2014)  Thiaflavan scavenges radicals and inhibits DNA oxidation: a story from the ferrocene modification.,  81  [PMID:24842241] [10.1016/j.ejmech.2014.04.081]

Source

Source(1):

• Scientific Literature