General Information of the Compound
Compound ID
CP0402716
Compound Name
US9315514, 7
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Structure
Formula
C36H45NO4
Molecular Weight
555.759
Canonical SMILES
CC(C)(C)[C@@]1(C)OCO[C@]23CC[C@@]4(C[C@H]12)[C@H]1Cc2ccc(OCc5ccccc5)c5O[C@@H]3[C@]4(CCN1CC1CC1)c25
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InChI
InChI=1S/C36H45NO4/c1-32(2,3)33(4)27-19-34-14-15-36(27,40-22-39-33)31-35(34)16-17-37(20-23-10-11-23)28(34)18-25-12-13-26(30(41-31)29(25)35)38-21-24-8-6-5-7-9-24/h5-9,12-13,23,27-28,31H,10-11,14-22H2,1-4H3/t27-,28-,31-,33+,34-,35+,36-/m1/s1
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InChIKey
GMWKLQVLCZTICI-BHPNABNESA-N
Physicochemical Property
logP
6.6528
Rotatable Bonds
5
Heavy Atom Count
41
Polar Areas
40.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 121278739
ChEMBL ID
CHEMBL4115381
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 = 757 nM
   TI
   LI
   LO
   TS