ID: ALA77981

Max Phase: Preclinical

Molecular Formula: C14H11Cl2NO2

Molecular Weight: 296.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1ccccc1Nc1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C14H11Cl2NO2/c15-10-5-6-11(16)13(8-10)17-12-4-2-1-3-9(12)7-14(18)19/h1-6,8,17H,7H2,(H,18,19)

Standard InChI Key:  JSJQNYIFLKCXRE-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: 296.15

Molecular Weight (Monoisotopic): 295.0167

AlogP: 4.36

#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: 3.99

CX Basic pKa:

CX LogP: 4.26

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -1.23

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. Rao S, Aoyama R, Schrag M, Trager WF, Rettie A, Jones JP..  (2000)  A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions.,  43  (15): [PMID:10956186] [10.1021/jm000048n]

3. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M..  (2009)  Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.,  19  (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027]

4. 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