General Information of the Compound
Compound ID
CP0145471
Compound Name
5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile
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Synonyms
5-((4-(6-Chlorothieno(2,3-d)pyrimidine-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile
5-((4-(6-chlorothieno[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile
82SK298EBU
866206-54-4
AK548029
AKOS030526950
BCP14768
BDBM50249180
Benzonitrile, 5-((4-((6-chlorothieno(2,3-d)pyrimidi
CHEMBL513994
CS-0991
DTXSID60235710
HY-15472
IENZFHBNCRQMNP-UHFFFAOYSA-N
NCGC00386238-02
PRX 08066
PRX 08066;PRX08066
PRX-08066
PRX-08066 free base
QC-5875
SB16508
SCHEMBL1604039
UNII-82SK298EBU
ZINC40403513
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Structure
Formula
C19H17ClFN5S
Molecular Weight
401.898
Canonical SMILES
Fc1ccc(CN2CCC(CC2)Nc2ncnc3sc(Cl)cc23)cc1C#N
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InChI
InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
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InChIKey
IENZFHBNCRQMNP-UHFFFAOYSA-N
CAS
866206-54-4
Physicochemical Property
logP
4.43198
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
64.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 11502243
SID: 16604202
ChEMBL ID
CHEMBL513994
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: PT01019, 5-hydroxytryptamine receptor 2B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 3.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 270 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.4 nM
Clinical Information about the Compound
Drug 1 ( PRX-08066 )
Drug Name PRX-08066
Company Predix Pharmaceuticals
Indication
Pulmonary arterial hypertension
Phase 2
Target(s)
5-HT 2B receptor (HTR2B)
 Target Info 
Antagonist