ID: ALA78983

Max Phase: Preclinical

Molecular Formula: C12H19N3O4S

Molecular Weight: 301.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C12H19N3O4S/c1-3-7-14(8-4-2)11-6-5-10(20(13,18)19)9-12(11)15(16)17/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,18,19)

Standard InChI Key:  IABPMOHUUMZUTH-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: 301.37

Molecular Weight (Monoisotopic): 301.1096

AlogP: 1.87

#Rotatable Bonds: 7

Polar Surface Area: 106.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa:

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -1.93

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