ID: ALA78530

Max Phase: Preclinical

Molecular Formula: C18H30N4O6S

Molecular Weight: 430.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCN(CCCCCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C18H30N4O6S/c1-3-5-7-9-11-20(12-10-8-6-4-2)18-16(21(23)24)13-15(29(19,27)28)14-17(18)22(25)26/h13-14H,3-12H2,1-2H3,(H2,19,27,28)

Standard InChI Key:  POHDJOFSNGGERM-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: 430.53

Molecular Weight (Monoisotopic): 430.1886

AlogP: 4.12

#Rotatable Bonds: 14

Polar Surface Area: 149.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: -0.89

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