General Information of the Compound
Compound ID
CP0524297
Compound Name
US8846929, 89
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Structure
Formula
C26H36N4O3
Molecular Weight
452.599
Canonical SMILES
OC[C@H](O)CNc1nc2ccccc2n(C2CCN(CC2)C23CC4CC(CC(C4)C2)C3)c1=O
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InChI
InChI=1S/C26H36N4O3/c31-16-21(32)15-27-24-25(33)30(23-4-2-1-3-22(23)28-24)20-5-7-29(8-6-20)26-12-17-9-18(13-26)11-19(10-17)14-26/h1-4,17-21,31-32H,5-16H2,(H,27,28)/t17?,18?,19?,21-,26?/m1/s1
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InChIKey
FANMBUFUDFJJLP-LPOHCXMGSA-N
Physicochemical Property
logP
2.7673
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
90.62
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 59451034
ChEMBL ID
CHEMBL3698777
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: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4490 nM
   TI
   LI
   LO
   TS