ID: ALA159315

Max Phase: Preclinical

Molecular Formula: C19H14Cl3NO4

Molecular Weight: 426.68

Molecule Type: Small molecule

Representations

Synonyms (1): L-748780
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1c(Cl)cc(Cl)cc1Cl

Standard InChI:  InChI=1S/C19H14Cl3NO4/c1-9-12(8-17(24)25)13-7-11(27-2)3-4-16(13)23(9)19(26)18-14(21)5-10(20)6-15(18)22/h3-7H,8H2,1-2H3,(H,24,25)

Standard InChI Key:  WUJUBERMAKRECF-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: 426.68

Molecular Weight (Monoisotopic): 424.9988

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 68.53

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 4.74

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.60

References

1. Black W, Bayly C, Belley M, Chan C, Charleson S, Denis D, Gauthier J, Gordon R, Guay D, Kargman S, Lau C, Leblanc Y, Mancini J, Ouellet M, Percival D, Roy P, Skorey K, Tagari P, Vickers P, Wong E, Xu L, Prasit P.  (1996)  From indomethacin to a selective COX-2 inhibitor: Development of indolalkanoic acids as potent and selective cyclooxygenase-2 inhibitors,  6  (6): [10.1016/0960-894X(96)00100-X]

Source

Source(1):

• Scientific Literature