ID: ALA2436181

Max Phase: Preclinical

Molecular Formula: C15H13NO2S

Molecular Weight: 271.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CSCCOc1cccc(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C15H13NO2S/c16-12-19-10-9-17-14-7-4-8-15(11-14)18-13-5-2-1-3-6-13/h1-8,11H,9-10H2

Standard InChI Key:  WQYCDVRRXFMVBC-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: 271.34

Molecular Weight (Monoisotopic): 271.0667

AlogP: 4.07

#Rotatable Bonds: 6

Polar Surface Area: 42.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -0.87

References

1. Elicio PD, Chao MN, Galizzi M, Li C, Szajnman SH, Docampo R, Moreno SN, Rodriguez JB..  (2013)  Design, synthesis and biological evaluation of WC-9 analogs as antiparasitic agents.,  69  [PMID:24090919] [10.1016/j.ejmech.2013.09.009]

Source

Source(1):

• Scientific Literature