General Information of the Compound
Compound ID
CP0704078
Compound Name
Endomorphin-1
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Structure
Formula
C34H37N5O6
Molecular Weight
611.699
Canonical SMILES
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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InChI
InChI=1S/C34H37N5O6/c35-26(17-22-12-14-24(40)15-13-22)33(43)39-16-6-11-30(39)32(42)37-28(19-23-20-36-27-10-5-4-9-25(23)27)31(41)38-29(34(44)45)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,36,40H,6,11,16-19,35H2,(H,37,42)(H,38,41)(H,44,45)/t26-,28-,29-,30-/m0/s1
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InChIKey
AAIFLSQNHRUBOD-SYKYGTKKSA-N
Physicochemical Property
logP
2.2739
Rotatable Bonds
12
Heavy Atom Count
45
Polar Areas
177.85
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
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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PubChem ID
CID: 54596311
SID: 131404943
ChEMBL ID
CHEMBL4177061
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.36 nM