General Information of the Compound
Compound ID
CP0950723
Compound Name
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methyl-amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-furyl)methyl]prop-2-enamide
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Structure
Formula
C32H36N6O6
Molecular Weight
600.676
Canonical SMILES
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
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InChI
InChI=1S/C32H36N6O6/c1-18(29(34)40)28(27-9-6-14-44-27)37-31(42)26(16-21-17-35-25-8-5-4-7-23(21)25)36-30(41)19(2)38(3)32(43)24(33)15-20-10-12-22(39)13-11-20/h4-14,17,19,24,26,28,35,39H,1,15-16,33H2,2-3H3,(H2,34,40)(H,36,41)(H,37,42)/t19-,24+,26+,28-/m1/s1
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InChIKey
NGQDZGVKQZOSOP-YVIAKKBSSA-N
Physicochemical Property
logP
1.8097
Rotatable Bonds
13
Heavy Atom Count
44
Polar Areas
196.78
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 168294718
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 = 3100 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 > 10002 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)  2
1
EC50 = 1.45 nM
   TI
   LI
   LO
   TS
2
Ki = 0.3 nM
   TI
   LI
   LO
   TS