General Information of the Compound
Compound ID
CP0441839
Compound Name
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
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Structure
Formula
C24H27N5O4
Molecular Weight
449.511
Canonical SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
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InChI
InChI=1S/C24H27N5O4/c1-15(30)28-21(12-17-13-26-19-10-6-5-9-18(17)19)24(33)29-20(23(32)27-14-22(25)31)11-16-7-3-2-4-8-16/h2-10,13,20-21,26H,11-12,14H2,1H3,(H2,25,31)(H,27,32)(H,28,30)(H,29,33)/t20-,21-/m0/s1
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InChIKey
VSHCSEYFWRZIDV-SFTDATJTSA-N
Physicochemical Property
logP
0.5441
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
146.18
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 71457207
SID: 163503915
ChEMBL ID
CHEMBL2178724
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 = 12.1 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 = 33000 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 = 74000 nM
   TI
   LI
   LO
   TS