ID: ALA409271

Max Phase: Preclinical

Molecular Formula: C23H21N3O4S

Molecular Weight: 435.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccc(NC(=O)c2ccc(C#N)cc2)cc1OCc1ccccc1)S(C)(=O)=O

Standard InChI:  InChI=1S/C23H21N3O4S/c1-26(31(2,28)29)21-13-12-20(14-22(21)30-16-18-6-4-3-5-7-18)25-23(27)19-10-8-17(15-24)9-11-19/h3-14H,16H2,1-2H3,(H,25,27)

Standard InChI Key:  GTIMWAVSJMTZJC-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: 435.51

Molecular Weight (Monoisotopic): 435.1253

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 99.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.64

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