General Information of the Compound
Compound ID
CP0567287
Compound Name
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
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Structure
Formula
C21H32N4O
Molecular Weight
356.514
Canonical SMILES
CC1CCCN1C1CCN(C1)c1ccc(NC(=O)N2CCCCC2)cc1
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InChI
InChI=1S/C21H32N4O/c1-17-6-5-14-25(17)20-11-15-24(16-20)19-9-7-18(8-10-19)22-21(26)23-12-3-2-4-13-23/h7-10,17,20H,2-6,11-16H2,1H3,(H,22,26)
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InChIKey
PYUCVLVRHYGSER-UHFFFAOYSA-N
Physicochemical Property
logP
3.7674
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
38.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 25264119
SID: 58098843
ChEMBL ID
CHEMBL2387285
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT00577, Histamine receptor H3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 6 nM
   TI
   LI
   LO
   TS