General Information of the Compound
Compound ID
CP0400515
Compound Name
US8969358, 101
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Structure
Formula
C33H41N3O4
Molecular Weight
543.708
Canonical SMILES
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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InChI
InChI=1S/C33H41N3O4/c1-39-33-12-11-31(17-23(33)18-35-29(38)24(34)15-20-5-3-2-4-6-20)26-16-22-9-10-25(37)28-27(22)32(31,30(33)40-28)13-14-36(26)19-21-7-8-21/h2-6,9-10,21,23-24,26,30,37H,7-8,11-19,34H2,1H3,(H,35,38)/t23-,24+,26-,30-,31-,32+,33-/m1/s1
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InChIKey
WNIILMDFKJINIT-LZDVKRKESA-N
Physicochemical Property
logP
3.3029
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
97.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 78425827
ChEMBL ID
CHEMBL3691854
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 = 0.06 nM
   TI
   LI
   LO
   TS
Protein ID: PT02466, Opioid growth factor receptor-like protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 228.55 nM
   TI
   LI
   LO
   TS