ID: ALA204688

Max Phase: Preclinical

Molecular Formula: C12H6N4O8S

Molecular Weight: 366.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H6N4O8S/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H

Standard InChI Key:  DMIUPZAMXYQKBR-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: 366.27

Molecular Weight (Monoisotopic): 365.9906

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 172.56

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.96

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]

Source

Source(1):

• Scientific Literature