ID: ALA1673330

Max Phase: Preclinical

Molecular Formula: C17H17N5O2S

Molecular Weight: 355.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1nc(C)nc(Sc2nnc(-c3ccccc3)[nH]2)c1C

Standard InChI:  InChI=1S/C17H17N5O2S/c1-4-24-16(23)13-10(2)15(19-11(3)18-13)25-17-20-14(21-22-17)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,20,21,22)

Standard InChI Key:  BQBGKCNGZDTZNA-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: 355.42

Molecular Weight (Monoisotopic): 355.1103

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa: 1.51

CX LogP: 3.89

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.33

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays