General Information of the Compound
Compound ID
CP0543359
Compound Name
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
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Structure
Formula
C32H39N5O6
Molecular Weight
589.693
Canonical SMILES
C[C@@H](N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=C)C(N)=O)c1ccco1
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InChI
InChI=1S/C32H39N5O6/c1-18-14-23(38)15-19(2)24(18)17-25(33)32(42)37(5)21(4)30(40)35-26(16-22-10-7-6-8-11-22)31(41)36-28(20(3)29(34)39)27-12-9-13-43-27/h6-15,21,25-26,28,38H,3,16-17,33H2,1-2,4-5H3,(H2,34,39)(H,35,40)(H,36,41)/t21-,25+,26+,28-/m1/s1
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InChIKey
RVZGUKSMLSUDCG-PYGAOQJHSA-N
Physicochemical Property
logP
1.94524
Rotatable Bonds
13
Heavy Atom Count
43
Polar Areas
180.99
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 168283694
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 47.2 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 = 8310 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.014 nM
   TI
   LI
   LO
   TS