General Information of the Compound
Compound ID
CP0563344
Compound Name
US8637502, 81
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Structure
Formula
C22H30N4O3
Molecular Weight
398.507
Canonical SMILES
COc1ccc2N(C3CCN(CC3)C3CCCCC\C=C/3)C(=O)CC(=O)Nc2n1
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InChI
InChI=1S/C22H30N4O3/c1-29-20-10-9-18-22(24-20)23-19(27)15-21(28)26(18)17-11-13-25(14-12-17)16-7-5-3-2-4-6-8-16/h5,7,9-10,16-17H,2-4,6,8,11-15H2,1H3,(H,23,24,27)/b7-5-
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InChIKey
YWAUKNYPCVZKBR-ALCCZGGFSA-N
Physicochemical Property
logP
3.1187
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
74.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 59159346
ChEMBL ID
CHEMBL3670295
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: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 16500 nM
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