ID: ALA75754

Max Phase: Preclinical

Molecular Formula: C18H20ClNO2

Molecular Weight: 317.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(C)c(Nc2ccc(Cl)cc2CC(=O)O)c1C

Standard InChI:  InChI=1S/C18H20ClNO2/c1-10-7-11(2)13(4)18(12(10)3)20-16-6-5-15(19)8-14(16)9-17(21)22/h5-8,20H,9H2,1-4H3,(H,21,22)

Standard InChI Key:  YXOPJLCBXWUBFZ-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: 317.82

Molecular Weight (Monoisotopic): 317.1183

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.63

CX Basic pKa:

CX LogP: 5.71

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -0.82

References

1. Moser P, Sallmann A, Wiesenberg I..  (1990)  Synthesis and quantitative structure-activity relationships of diclofenac analogues.,  33  (9): [PMID:2118185] [10.1021/jm00171a008]

2. Arvind K, Solomon KA, Rajan SS.  (2013)  QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA,  [10.1007/s00044-013-0771-5]

Source

Source(1):

• Scientific Literature