General Information of the Compound
Compound ID
CP0712067
Compound Name
(2R)-6-acetamido-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(1S)-2-[[(1R)-2-carbamoyl-1-(2-furyl)allyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]hexanamide
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Structure
Formula
C36H43N7O7
Molecular Weight
685.782
Canonical SMILES
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
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InChI
InChI=1S/C36H43N7O7/c1-21(33(38)46)32(31-11-7-17-50-31)43-36(49)30(19-24-20-40-28-9-4-3-8-26(24)28)42-35(48)29(10-5-6-16-39-22(2)44)41-34(47)27(37)18-23-12-14-25(45)15-13-23/h3-4,7-9,11-15,17,20,27,29-30,32,40,45H,1,5-6,10,16,18-19,37H2,2H3,(H2,38,46)(H,39,44)(H,41,47)(H,42,48)(H,43,49)/t27-,29+,30-,32+/m0/s1
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InChIKey
GIDICTQVYWEXLA-AUXUOOQGSA-N
Physicochemical Property
logP
1.754
Rotatable Bonds
18
Heavy Atom Count
50
Polar Areas
234.67
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
8
Complexity
50

"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: 156021094
ChEMBL ID
CHEMBL4646736
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
EC50 = 934 nM
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