Diclofenac ethyl ester

ID: ALA4515294

Cas Number: 15307-77-4

PubChem CID: 11381728

Product Number: D341435, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H15Cl2NO2

Molecular Weight: 324.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C16H15Cl2NO2/c1-2-21-15(20)10-11-6-3-4-9-14(11)19-16-12(17)7-5-8-13(16)18/h3-9,19H,2,10H2,1H3

Standard InChI Key:  YPBCAMNSNFVYQL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   19.2411  -12.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5354  -13.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9510  -13.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6568  -12.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3502  -11.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5354  -14.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8214  -12.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6527  -12.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3460  -10.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453  -14.5609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8214  -12.0969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.0683  -12.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1156  -14.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9510  -14.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8214  -14.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1156  -13.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3625  -13.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650  -14.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3749  -14.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7698  -11.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4835  -12.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  8  1  0
  6  2  1  0
  7  2  2  0
  8  4  1  0
  9  5  2  0
 10  6  1  0
 11  7  1  0
 12  5  1  0
 13 16  2  0
 14  3  2  0
 15  6  2  0
 16  7  1  0
 17  4  2  0
 18 14  1  0
 19 18  2  0
 13 15  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515294

   Diclofenac Ethyl Ester

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.21

Molecular Weight (Monoisotopic): 323.0480

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.02

References

1. Dargó G, Bajusz D, Simon K, Müller J, Balogh GT..  (2020)  Human Serum Albumin Binding in a Vial: A Novel UV-pH Titration Method To Assist Drug Design.,  63  (4): [PMID:31995375] [10.1021/acs.jmedchem.0c00046]

Source

Source(1):

• Scientific Literature