General Information of the Compound
Compound ID
CP0534172
Compound Name
ELINOGREL
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Synonyms
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
5-CHLORO-N-[[[4-[6-FLUORO-1,4-DIHYDRO-7-(METHYLAMINO)-2,4-DIOXO-3(2H)-QUINAZOLINYL]PHENYL]AMINO]CARBONYL]-2-THIOPHENESULFONAMIDE
500C946
915Y8E749J
936500-94-6
AKOS025142086
AN-26210
BDBM50397204
CHEMBL2103828
D09607
Elinogrel
Elinogrel (USAN/INN)
Elinogrel [USAN:INN]
FT-0724857
MolPort-035-941-202
NCGC00387478-01
PRT 060128
PRT-060128
SCHEMBL160663
UNII-915Y8E749J
ZINC43153259
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Structure
Formula
C20H15ClFN5O5S2
Molecular Weight
523.955
Canonical SMILES
CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F
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InChI
InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
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InChIKey
LGSDFTPAICUONK-UHFFFAOYSA-N
CAS
936500-94-6
Physicochemical Property
logP
3.0851
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
142.16
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 16066663
SID: 24708235
ChEMBL ID
CHEMBL2103828
DrugBank ID
DB06350
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: PT02449, P2Y purinoceptor 12
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 23 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM
2 Ki = 23 nM
Clinical Information about the Compound
Drug 1 ( Elinogrel )
Drug Name Elinogrel
Company Novartis Pharmaceuticals; Portola Pharmaceuticals
Indication
Myocardial infarction
Phase 1
Target(s)
P2Y purinoceptor 12 (P2RY12)
 Target Info 
Antagonist