General Information of the Compound
Compound ID
CP0200250
Compound Name
[1-[(2-aminopyridin-4-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
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Structure
Formula
C31H36FN5O
Molecular Weight
513.661
Canonical SMILES
Nc1cc(CN2CCC(F)(CC2)C(=O)N2CCC(CC2)N2Cc3ccccc3-c3ccccc3C2)ccn1
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InChI
InChI=1S/C31H36FN5O/c32-31(12-17-35(18-13-31)20-23-9-14-34-29(33)19-23)30(38)36-15-10-26(11-16-36)37-21-24-5-1-3-7-27(24)28-8-4-2-6-25(28)22-37/h1-9,14,19,26H,10-13,15-18,20-22H2,(H2,33,34)
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InChIKey
NEPGOHXZJPYLLQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.6417
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
65.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 44602971
SID: 89444629
ChEMBL ID
CHEMBL2436633
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
Ki = 2 nM
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