General Information of the Compound
Compound ID
CP0955002
Compound Name
US9096606, 1
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Structure
Formula
C33H40Cl2NO4+
Molecular Weight
585.592
Canonical SMILES
COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(Cl)c(Cl)c4)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]315
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InChI
InChI=1S/C33H40Cl2NO4/c1-36(17-20-4-5-20)13-12-32-28-22-7-9-26(37-2)29(28)40-30(32)33(38-3)11-10-31(32,27(36)15-22)16-23(33)19-39-18-21-6-8-24(34)25(35)14-21/h6-9,14,20,23,27,30H,4-5,10-13,15-19H2,1-3H3/q+1/t23-,27-,30-,31-,32+,33-,36?/m1/s1
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InChIKey
YTOFDAKDKNHFCX-WBGIBXGUSA-N
Physicochemical Property
logP
6.5879
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
36.92
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 117729044
ChEMBL ID
CHEMBL4112289
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 = 5.02 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 > 20000 nM
   TI
   LI
   LO
   TS