General Information of the Compound
Compound ID
CP0024186
Compound Name
1-[4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
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Synonyms
1-Acetyl-4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cycloheptal(1,2-b)pyridin-11-ylidine)piperidine
117796-52-8
AC1L1TPN
AC1Q5KQ9
BDBM50007473
CHEMBL10971
DTXSID10151911
FLTBEMVEAFMWDD-UHFFFAOYSA-N
GA60WRR45J
GTPL1853
N-Acetyldesloratadine
PegCNTF
Piperidine, 1-acetyl-4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
RESPATADINE
SCH-37370
SCHEMBL3071641
Sch 37370
Sch-37370
UNII-GA60WRR45J
ZINC596712
ethanone, 1-[4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]-
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Structure
Formula
C21H21ClN2O
Molecular Weight
352.865
Canonical SMILES
CC(=O)N1CCC(CC1)=C1c2ccc(Cl)cc2CCc2cccnc12
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InChI
InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
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InChIKey
FLTBEMVEAFMWDD-UHFFFAOYSA-N
CAS
117796-52-8
Physicochemical Property
logP
4.2778
Rotatable Bonds
0
Heavy Atom Count
25
Polar Areas
33.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 60680
SID: 14925522
ChEMBL ID
CHEMBL10971
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: PT06208, Sodium-dependent neutral amino acid transporter B(0)AT2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 54800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PegCNTF )
Drug Name PegCNTF
Company Nektar/Regeneron
Indication
Obesity
Phase 1
Target(s)
Platelet-activating factor receptor (PTAFR)
 Target Info 
Modulator