ID: ALA5192352

Max Phase: Preclinical

Molecular Formula: C12H9N5O3S2

Molecular Weight: 335.37

Representations

Canonical SMILES:  O=C(CSc1nc2ccccc2[nH]1)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C12H9N5O3S2/c18-9(16-11-13-5-10(22-11)17(19)20)6-21-12-14-7-3-1-2-4-8(7)15-12/h1-5H,6H2,(H,14,15)(H,13,16,18)

Standard InChI Key:  IRHPCJOGNMKBHW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 335.37

Molecular Weight (Monoisotopic): 335.0147

AlogP: 2.66

#Rotatable Bonds: 5

Polar Surface Area: 113.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.53

CX Basic pKa: 4.19

CX LogP: 2.62

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.42

Np Likeness Score: -2.93

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature