ID: ALA2436176

Max Phase: Preclinical

Molecular Formula: C15H12N2O4S

Molecular Weight: 316.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CSCCOc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C15H12N2O4S/c16-11-22-9-8-20-13-4-6-14(7-5-13)21-15-3-1-2-12(10-15)17(18)19/h1-7,10H,8-9H2

Standard InChI Key:  MOCUEWAKLUFVRR-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: 316.34

Molecular Weight (Monoisotopic): 316.0518

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 85.39

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: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.33

Np Likeness Score: -1.35

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