General Information of the Compound
Compound ID
CP0264804
Compound Name
8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
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Synonyms
156611-76-6
5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, trihydrochloride
8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine trihydrochloride
AC1L320L
BQFOTHHRVVHLEW-UHFFFAOYSA-N
DTXSID90166109
G61C8NZY2T
RUPATADINE
Rupatadine HCl
Rupatadine hydrochloride
Rupatadine trihydrochloride
UNII-G61C8NZY2T
UR 12592
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Structure
Formula
C26H26ClN3
Molecular Weight
415.968
Canonical SMILES
Cc1cncc(CN2CCC(CC2)=C2c3ccc(Cl)cc3CCc3cccnc23)c1
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InChI
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
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InChIKey
WUZYKBABMWJHDL-UHFFFAOYSA-N
CAS
158876-82-5
Physicochemical Property
logP
5.63492
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
29.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 133017
SID: 14880034
ChEMBL ID
CHEMBL91397
DrugBank ID
DB11614
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: PT01206, Histamine H1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 3.981 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.9 nM
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 > 40000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( RUPATADINE )
Drug Name RUPATADINE
Target(s)
Platelet-activating factor receptor (PTAFR)
 Target Info 
Inhibitor
Histamine H1 receptor (H1R)
 Target Info 
Inhibitor