ID: ALA2418186

Max Phase: Preclinical

Molecular Formula: C17H11NO2S2

Molecular Weight: 325.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(CSc2nc3ccccc3s2)oc2ccccc12

Standard InChI:  InChI=1S/C17H11NO2S2/c19-14-9-11(20-15-7-3-1-5-12(14)15)10-21-17-18-13-6-2-4-8-16(13)22-17/h1-9H,10H2

Standard InChI Key:  RAMKWOMINYXDQG-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: 325.41

Molecular Weight (Monoisotopic): 325.0231

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.06

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.31

References

1. Huang W, Chen Q, Yang WC, Yang GF..  (2013)  Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids.,  66  [PMID:23792763] [10.1016/j.ejmech.2013.05.037]

Source

Source(1):

• Scientific Literature