General Information of the Compound
Compound ID
CP0575555
Compound Name
US8969358, 137
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Structure
Formula
C32H39N3O4
Molecular Weight
529.681
Canonical SMILES
COC12CC[C@@]3(C[C@@H]1CNC(=O)Nc1cccc(C)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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InChI
InChI=1S/C32H39N3O4/c1-19-4-3-5-23(14-19)34-29(37)33-17-22-16-30-10-11-32(22,38-2)28-31(30)12-13-35(18-20-6-7-20)25(30)15-21-8-9-24(36)27(39-28)26(21)31/h3-5,8-9,14,20,22,25,28,36H,6-7,10-13,15-18H2,1-2H3,(H2,33,34,37)/t22-,25-,28-,30-,31+,32?/m1/s1
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InChIKey
UQIPTTCXXGAVKF-ISGAVYOISA-N
Physicochemical Property
logP
4.74682
Rotatable Bonds
6
Heavy Atom Count
39
Polar Areas
83.06
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 90441097
ChEMBL ID
CHEMBL3691889
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 = 0.1 nM
   TI
   LI
   LO
   TS