ID: ALA206140

Max Phase: Preclinical

Molecular Formula: C6H2N4O4S

Molecular Weight: 226.17

Molecule Type: Small molecule

Representations

Synonyms (1): 4,6-Dinitrobenzo[C][1,2,5]Thiadiazole
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=[N+]([O-])c1cc([N+](=O)[O-])c2nsnc2c1

Standard InChI:  InChI=1S/C6H2N4O4S/c11-9(12)3-1-4-6(8-15-7-4)5(2-3)10(13)14/h1-2H

Standard InChI Key:  BYLOIWCTRDPRTP-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: 226.17

Molecular Weight (Monoisotopic): 225.9797

AlogP: 1.51

#Rotatable Bonds: 2

Polar Surface Area: 112.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -1.90

References

1. Andricopulo AD, Akoachere MB, Krogh R, Nickel C, McLeish MJ, Kenyon GL, Arscott LD, Williams CH, Davioud-Charvet E, Becker K..  (2006)  Specific inhibitors of Plasmodium falciparum thioredoxin reductase as potential antimalarial agents.,  16  (8): [PMID:16458512] [10.1016/j.bmcl.2006.01.027]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays