General Information of the Compound
Compound ID
CP0565710
Compound Name
US8637502, 79
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Structure
Formula
C26H34N4O4
Molecular Weight
466.582
Canonical SMILES
O=C(N1CCOCC1)C1=C(CCN(C1)C1CCCCCCC1)n1c2ccccc2[nH]c(=O)c1=O
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InChI
InChI=1S/C26H34N4O4/c31-24-26(33)30(23-11-7-6-10-21(23)27-24)22-12-13-29(19-8-4-2-1-3-5-9-19)18-20(22)25(32)28-14-16-34-17-15-28/h6-7,10-11,19H,1-5,8-9,12-18H2,(H,27,31)
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InChIKey
UEHDORLSFLXNMT-UHFFFAOYSA-N
Physicochemical Property
logP
2.5783
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
87.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 57502947
ChEMBL ID
CHEMBL3665438
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 = 1965 nM
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