ID: ALA270915

Max Phase: Preclinical

Molecular Formula: C22H20ClN3O6S

Molecular Weight: 489.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCc1ccccc1)S(C)(=O)=O

Standard InChI:  InChI=1S/C22H20ClN3O6S/c1-25(33(2,30)31)19-11-9-17(13-21(19)32-14-15-6-4-3-5-7-15)24-22(27)16-8-10-18(23)20(12-16)26(28)29/h3-13H,14H2,1-2H3,(H,24,27)

Standard InChI Key:  QPZZTRLBLFHRDW-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: 489.94

Molecular Weight (Monoisotopic): 489.0761

AlogP: 4.48

#Rotatable Bonds: 8

Polar Surface Area: 118.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.63

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.86

References

1. Su B, Tian R, Darby MV, Brueggemeier RW..  (2008)  Novel sulfonanilide analogs decrease aromatase activity in breast cancer cells: synthesis, biological evaluation, and ligand-based pharmacophore identification.,  51  (5): [PMID:18271519] [10.1021/jm701107h]

2. Lama R, Sandhu R, Zhong B, Li B, Su B..  (2012)  Identification of selective tubulin inhibitors as potential anti-trypanosomal agents.,  22  (17): [PMID:22850214] [10.1016/j.bmcl.2012.07.023]

Source

Source(1):

• Scientific Literature