General Information of the Compound
Compound ID
CP0391160
Compound Name
3-(oxolan-2-ylmethyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
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Structure
Formula
C23H36N2O2
Molecular Weight
372.553
Canonical SMILES
C(COc1ccc2CCN(CC3CCCO3)CCc2c1)CN1CCCCC1
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InChI
InChI=1S/C23H36N2O2/c1-2-11-24(12-3-1)13-5-17-26-22-8-7-20-9-14-25(15-10-21(20)18-22)19-23-6-4-16-27-23/h7-8,18,23H,1-6,9-17,19H2
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InChIKey
NXSLQNZNLLDVBI-UHFFFAOYSA-N
Physicochemical Property
logP
3.521
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
24.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 10429386
SID: 15448918
ChEMBL ID
CHEMBL3094216
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1995.26 nM
   TI
   LI
   LO
   TS
Protein ID: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.5012 nM
   TI
   LI
   LO
   TS