ID: ALA1673318

Max Phase: Preclinical

Molecular Formula: C18H14N2O2S2

Molecular Weight: 354.46

Molecule Type: Small molecule

Representations

Synonyms (1): SCR 01311
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(NCc1csc(-c2cccs2)n1)C1=Cc2ccccc2OC1

Standard InChI:  InChI=1S/C18H14N2O2S2/c21-17(13-8-12-4-1-2-5-15(12)22-10-13)19-9-14-11-24-18(20-14)16-6-3-7-23-16/h1-8,11H,9-10H2,(H,19,21)

Standard InChI Key:  YBHLYRJZHRTXQB-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: 354.46

Molecular Weight (Monoisotopic): 354.0497

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.30

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.89

References

1. King-Keller S, Li M, Smith A, Zheng S, Kaur G, Yang X, Wang B, Docampo R..  (2010)  Chemical validation of phosphodiesterase C as a chemotherapeutic target in Trypanosoma cruzi, the etiological agent of Chagas' disease.,  54  (9): [PMID:20625148] [10.1128/aac.00313-10]

Source

Source(1):

• Scientific Literature