General Information of the Compound
Compound ID
CP0409260
Compound Name
US9388162, 49
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Structure
Formula
C24H33NO4
Molecular Weight
399.531
Canonical SMILES
COCC[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CC2)CC1=O
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InChI
InChI=1S/C24H33NO4/c1-28-10-7-18-13-24(27)22-11-17-5-6-19(29-2)12-20(17)23(24,14-21(18)26)8-9-25(22)15-16-3-4-16/h5-6,12,16,18,22,27H,3-4,7-11,13-15H2,1-2H3/t18-,22+,23+,24+/m0/s1
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InChIKey
WUUYZABVNGBRSH-LWZKNFMGSA-N
Physicochemical Property
logP
2.7201
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
59
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: 77106753
ChEMBL ID
CHEMBL3932459
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 = 324.4 nM
   TI
   LI
   LO
   TS