General Information of the Compound
Compound ID
CP0446822
Compound Name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(1S)-2-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]carbamoyl]-1-phenylprop-2-enyl]pyrrolidine-2-carboxamide
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Structure
Formula
C34H37N5O5
Molecular Weight
595.7
Canonical SMILES
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=C)C(=O)N[C@H](C(=C)C(N)=O)c1ccccc1)c1ccccc1
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InChI
InChI=1S/C34H37N5O5/c1-21(31(36)41)29(24-10-5-3-6-11-24)37-32(42)22(2)30(25-12-7-4-8-13-25)38-33(43)28-14-9-19-39(28)34(44)27(35)20-23-15-17-26(40)18-16-23/h3-8,10-13,15-18,27-30,40H,1-2,9,14,19-20,35H2,(H2,36,41)(H,37,42)(H,38,43)/t27-,28-,29+,30+/m0/s1
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InChIKey
ZKOITTBBWXMGMR-VZNYXHRGSA-N
Physicochemical Property
logP
2.5657
Rotatable Bonds
12
Heavy Atom Count
44
Polar Areas
167.85
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
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: 60170610
SID: 144119903
ChEMBL ID
CHEMBL2163922
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 = 10980 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 = 45.09 nM
   TI
   LI
   LO
   TS
2
Ki = 15.7 nM
   TI
   LI
   LO
   TS