General Information of the Compound
Compound ID
CP0504137
Compound Name
7-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile
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Synonyms
443144-26-1
7-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile
7-{4-(2-(4-Fluorophenyl)ethyl)piperazine-1-carbonyl}-1H-indole-3-carbonitrile
AC1O5FMC
AQRLDDAFYYAIJP-UHFFFAOYSA-N
BDBM50324540
CHEMBL1215661
D06632
DB13094
DTXSID40196133
EMD 390920
EMD-390920
L001679
LSN-2422347
LSN2422347
LY-2422347
LY2420586
NCGC00370956-01
PRUVANSERIN
Pruvanserin
Pruvanserin (USAN/INN)
Pruvanserin [USAN:INN]
SB16534
SCHEMBL678751
UL09X1D9EM
UNII-UL09X1D9EM
ZINC56898757
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Structure
Formula
C22H21FN4O
Molecular Weight
376.435
Canonical SMILES
Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3c(c[nH]c23)C#N)cc1
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InChI
InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
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InChIKey
AQRLDDAFYYAIJP-UHFFFAOYSA-N
CAS
443144-26-1
Physicochemical Property
logP
3.17918
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
63.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 6433122
SID: 14804346
ChEMBL ID
CHEMBL1215661
DrugBank ID
DB13094
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: PT00825, 5-hydroxytryptamine receptor 2A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 645 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PRUVANSERIN )
Drug Name PRUVANSERIN
Indication
Sleep-wake disorder
Phase 2
Target(s)
5-HT 2A receptor (HTR2A)
 Target Info 
Modulator