ID: ALA2088701

Max Phase: Preclinical

Molecular Formula: C26H33N3O6

Molecular Weight: 483.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2C(=O)c1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C26H33N3O6/c1-16-19(15-24(30)27-10-11-28(2)3)20-14-18(32-4)8-9-21(20)29(16)26(31)17-12-22(33-5)25(35-7)23(13-17)34-6/h8-9,12-14H,10-11,15H2,1-7H3,(H,27,30)

Standard InChI Key:  FVSFFDCRNOENKQ-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: 483.57

Molecular Weight (Monoisotopic): 483.2369

AlogP: 2.89

#Rotatable Bonds: 10

Polar Surface Area: 91.26

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 1.89

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.82

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