General Information of the Compound
Compound ID
CP0475767
Compound Name
US9216182, 1.2
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Structure
Formula
C20H29N5O3
Molecular Weight
387.484
Canonical SMILES
NC(=O)c1ccc(nc1)N1CCC(CC1)OC(=O)N1CCN(CC1)C1CCC1
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InChI
InChI=1S/C20H29N5O3/c21-19(26)15-4-5-18(22-14-15)24-8-6-17(7-9-24)28-20(27)25-12-10-23(11-13-25)16-2-1-3-16/h4-5,14,16-17H,1-3,6-13H2,(H2,21,26)
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InChIKey
PESWRCJNZDSPCQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.456
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 71523241
SID: 163516260
ChEMBL ID
CHEMBL3975669
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.4 nM
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   LI
   LO
   TS