General Information of the Compound
Compound ID
CP0069866
Compound Name
CAS_74103-07-4
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Synonyms
(+-)-5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
(+-)-Ketorolac
(+-)-isomer
(+/-)-2,3-Dihydro-5-benzoyl-1H-pyrrolizine-1-carboxylic acid
1H-Pyrrolizine-1-carboxylic acid, 5-benzoyl-2,3-dihydro
5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
5-Benzoyl-1,2-dihydro-3H-pyrrolo(1,2a)pyrrole-1-carboxylic acid
5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Acular (TN)
Ketoralac
Ketorolac
Ketorolac (INN)
Ketorolac [INN:BAN]
Ketorolaco
Ketorolaco [Spanish]
Ketorolacum
Ketorolacum [Latin]
Macril
RS 37619
RS-37619
Toradol (TN)
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Structure
Formula
C15H13NO3
Molecular Weight
255.273
Canonical SMILES
OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
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InChI
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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InChIKey
OZWKMVRBQXNZKK-UHFFFAOYSA-N
CAS
74103-06-3
66635-83-4
Physicochemical Property
logP
2.291
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
59.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3826
SID: 12013083
ChEMBL ID
CHEMBL469
DrugBank ID
DB00465
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 424 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 140 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000038 B16-F10
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 30000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ketorolac )
Drug Name Ketorolac
Company Laboratorios Syntex SA
Indication
Postoperative inflammation
Approved