General Information of the Compound
Compound ID
CP0481026
Compound Name
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-(hexylcarbamoyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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Structure
Formula
C44H51N5O6
Molecular Weight
745.921
Canonical SMILES
CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)cc1
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InChI
InChI=1S/C44H51N5O6/c1-2-3-4-13-24-46-40(50)33-22-20-32(21-23-33)25-36(45)43(53)49-29-35-19-12-11-18-34(35)28-39(49)42(52)47-37(26-30-14-7-5-8-15-30)41(51)48-38(44(54)55)27-31-16-9-6-10-17-31/h5-12,14-23,36-39H,2-4,13,24-29,45H2,1H3,(H,46,50)(H,47,52)(H,48,51)(H,54,55)/t36-,37-,38-,39?/m0/s1
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InChIKey
WVNSYHVZQAASSJ-GLHCAIBUSA-N
Physicochemical Property
logP
4.3596
Rotatable Bonds
18
Heavy Atom Count
55
Polar Areas
170.93
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
55

"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: 71455949
ChEMBL ID
CHEMBL2206325
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
ED50 = 0.103 nM
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