ID: ALA2436180

Max Phase: Preclinical

Molecular Formula: C14H12N2O2S

Molecular Weight: 272.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CSCCOc1ccc(Oc2cccnc2)cc1

Standard InChI:  InChI=1S/C14H12N2O2S/c15-11-19-9-8-17-12-3-5-13(6-4-12)18-14-2-1-7-16-10-14/h1-7,10H,8-9H2

Standard InChI Key:  UZCFHPOQCNARAC-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: 272.33

Molecular Weight (Monoisotopic): 272.0619

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 55.14

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: 4.61

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: -1.27

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]

2. Wu RZ, Zhou HY, Song JF, Xia QH, Hu W, Mou XD, Li X..  (2021)  Chemotherapeutics for Toxoplasma gondii: Molecular Biotargets, Binding Modes, and Structure-Activity Relationship Investigations.,  64  (24.0): [PMID:34894691] [10.1021/acs.jmedchem.1c01569]

Source

Source(1):

• Scientific Literature