ID: ALA310237

Max Phase: Preclinical

Molecular Formula: C9H12N4O6S

Molecular Weight: 304.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNc1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C9H12N4O6S/c1-2-3-11-9-7(12(14)15)4-6(20(10,18)19)5-8(9)13(16)17/h4-5,11H,2-3H2,1H3,(H2,10,18,19)

Standard InChI Key:  IOJAESFEVURKSE-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: 304.28

Molecular Weight (Monoisotopic): 304.0478

AlogP: 0.97

#Rotatable Bonds: 6

Polar Surface Area: 158.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.39

CX Basic pKa:

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -1.48

References

1. Bhattacharya G, Salem MM, Werbovetz KA..  (2002)  Antileishmanial dinitroaniline sulfonamides with activity against parasite tubulin.,  12  (17): [PMID:12161141] [10.1016/s0960-894x(02)00465-1]

2. Goodarzi M, da Cunha EF, Freitas MP, Ramalho TC..  (2010)  QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides.,  45  (11): [PMID:20728249] [10.1016/j.ejmech.2010.07.060]

Source

Source(1):

• Scientific Literature