ID: ALA1673329

Max Phase: Preclinical

Molecular Formula: C15H16N4OS2

Molecular Weight: 332.45

Molecule Type: Small molecule

Representations

Synonyms (1): GK 03671
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)(C)c1cc2ncnc(NNC(=O)c3cccs3)c2s1

Standard InChI:  InChI=1S/C15H16N4OS2/c1-15(2,3)11-7-9-12(22-11)13(17-8-16-9)18-19-14(20)10-5-4-6-21-10/h4-8H,1-3H3,(H,19,20)(H,16,17,18)

Standard InChI Key:  LHEIEBRYULRKII-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: 332.45

Molecular Weight (Monoisotopic): 332.0766

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.11

CX Basic pKa: 3.19

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -2.00

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