ID: ALA2088697

Max Phase: Preclinical

Molecular Formula: C22H27N3O4S

Molecular Weight: 429.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C22H27N3O4S/c1-16-19(15-22(26)23-12-13-24(2)3)20-14-17(29-4)10-11-21(20)25(16)30(27,28)18-8-6-5-7-9-18/h5-11,14H,12-13,15H2,1-4H3,(H,23,26)

Standard InChI Key:  LNGVUDAQQDEGKT-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: 429.54

Molecular Weight (Monoisotopic): 429.1722

AlogP: 2.42

#Rotatable Bonds: 8

Polar Surface Area: 80.64

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 2.12

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.32

References

1. Chennamaneni S, Zhong B, Lama R, Su B..  (2012)  COX inhibitors Indomethacin and Sulindac derivatives as antiproliferative agents: synthesis, biological evaluation, and mechanism investigation.,  56  [PMID:22940705] [10.1016/j.ejmech.2012.08.005]

Source

Source(1):

• Scientific Literature