ID: ALA2436178

Max Phase: Preclinical

Molecular Formula: C16H15NO3S

Molecular Weight: 301.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Oc2ccc(OCCSC#N)cc2)c1

Standard InChI:  InChI=1S/C16H15NO3S/c1-18-15-3-2-4-16(11-15)20-14-7-5-13(6-8-14)19-9-10-21-12-17/h2-8,11H,9-10H2,1H3

Standard InChI Key:  BHVCZFSYHFIMTP-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: 301.37

Molecular Weight (Monoisotopic): 301.0773

AlogP: 4.08

#Rotatable Bonds: 7

Polar Surface Area: 51.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -0.80

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