General Information of the Compound
Compound ID
CP0069481
Compound Name
[1-[(2-aminopyridin-4-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl)piperidin-1-yl]methanone
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Structure
Formula
C30H39FN6O
Molecular Weight
518.681
Canonical SMILES
Cn1c2CCN(CCc2c2ccccc12)C1CCN(CC1)C(=O)C1(F)CCN(Cc2ccnc(N)c2)CC1
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InChI
InChI=1S/C30H39FN6O/c1-34-26-5-3-2-4-24(26)25-9-16-36(17-10-27(25)34)23-7-14-37(15-8-23)29(38)30(31)11-18-35(19-12-30)21-22-6-13-33-28(32)20-22/h2-6,13,20,23H,7-12,14-19,21H2,1H3,(H2,32,33)
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InChIKey
VBAGFAWQNDYXGA-UHFFFAOYSA-N
Physicochemical Property
logP
3.5514
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
70.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 44622499
SID: 87547433
ChEMBL ID
CHEMBL2436632
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 = 15 nM
   TI
   LI
   LO
   TS