General Information of the Compound
Compound ID
CP0493616
Compound Name
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-[4-[2-(1H-indol-3-yl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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Structure
Formula
C48H48N6O6
Molecular Weight
804.948
Canonical SMILES
N[C@@H](Cc1ccc(cc1)C(=O)NCCc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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InChI
InChI=1S/C48H48N6O6/c49-39(25-33-19-21-34(22-20-33)44(55)50-24-23-36-29-51-40-18-10-9-17-38(36)40)47(58)54-30-37-16-8-7-15-35(37)28-43(54)46(57)52-41(26-31-11-3-1-4-12-31)45(56)53-42(48(59)60)27-32-13-5-2-6-14-32/h1-22,29,39,41-43,51H,23-28,30,49H2,(H,50,55)(H,52,57)(H,53,56)(H,59,60)/t39-,41-,42-,43?/m0/s1
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InChIKey
QUFQQFYKFBCORO-HOEBCYHMSA-N
Physicochemical Property
logP
4.5033
Rotatable Bonds
16
Heavy Atom Count
60
Polar Areas
186.72
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
60

"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: 71452440
ChEMBL ID
CHEMBL2206323
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 = 7.08 nM
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