General Information of the Compound
Compound ID
CP0944504
Compound Name
2-[(R)-[[(2S)-2-[[(2R)-3-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-furyl)methyl]prop-2-enamide
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Structure
Formula
C31H35N7O6
Molecular Weight
601.664
Canonical SMILES
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
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InChI
InChI=1S/C31H35N7O6/c1-17(28(34)40)27(26-7-4-12-44-26)38-30(42)24(14-19-16-35-23-6-3-2-5-21(19)23)36-31(43)25(15-32)37-29(41)22(33)13-18-8-10-20(39)11-9-18/h2-12,16,22,24-25,27,35,39H,1,13-15,32-33H2,(H2,34,40)(H,36,43)(H,37,41)(H,38,42)/t22-,24-,25+,27+/m0/s1
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InChIKey
SRKVPMHRTMVFDF-ZFOJSEFRSA-N
Physicochemical Property
logP
0.4063
Rotatable Bonds
14
Heavy Atom Count
44
Polar Areas
231.59
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
8
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: 156014932
ChEMBL ID
CHEMBL4640310
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 = 192 nM
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