General Information of the Compound
Compound ID
CP0443713
Compound Name
US8846929, 326
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Formula
C35H51N5O5
Molecular Weight
621.823
Canonical SMILES
CCOC(=O)[C@@H]1CN(CCNc2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)C[C@H]1C(=O)OCC
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InChI
InChI=1S/C35H51N5O5/c1-3-44-34(42)28-22-38(23-29(28)35(43)45-4-2)19-18-36-32-33(41)40(31-15-11-10-14-30(31)37-32)27-20-25-16-17-26(21-27)39(25)24-12-8-6-5-7-9-13-24/h10-11,14-15,24-29H,3-9,12-13,16-23H2,1-2H3,(H,36,37)/t25-,26+,27+,28-,29-/m1/s1
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InChIKey
RBFCZPNZEDDEBO-JYJZCUDQSA-N
Physicochemical Property
logP
4.7634
Rotatable Bonds
10
Heavy Atom Count
45
Polar Areas
106
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
45

"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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ChEMBL ID
CHEMBL3698807
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 20000 nM
   TI
   LI
   LO
   TS
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 = 16.2 nM
   TI
   LI
   LO
   TS