General Information of the Compound
Compound ID
CP0486327
Compound Name
US9388162, 19
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Structure
Formula
C28H38N2O6
Molecular Weight
498.62
Canonical SMILES
CC(C)C[C@H](NC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)C(O)=O
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InChI
InChI=1S/C28H38N2O6/c1-16(2)9-22(26(34)35)29-25(33)11-19-13-28(36)24-10-18-5-6-20(31)12-21(18)27(28,14-23(19)32)7-8-30(24)15-17-3-4-17/h5-6,12,16-17,19,22,24,31,36H,3-4,7-11,13-15H2,1-2H3,(H,29,33)(H,34,35)/t19-,22-,24+,27+,28+/m0/s1
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InChIKey
KWPXRFXRFPSEAO-BWRUTCSNSA-N
Physicochemical Property
logP
2.3862
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
127.17
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 77106953
ChEMBL ID
CHEMBL3906641
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 = 145.53 nM
   TI
   LI
   LO
   TS