Details of the Drug

General Information of Drug (ID: DMZNHEC)

Drug Name

Tyr-Pro-Phe-Phe-OCH2CH3

Synonyms

CHEMBL505502; Tyr-Pro-Phe-Phe-OCH2CH3

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

600.7

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C34H40N4O6
IUPAC Name: ethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
Canonical SMILES: CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI: InChI=1S/C34H40N4O6/c1-2-44-34(43)29(22-24-12-7-4-8-13-24)37-31(40)28(21-23-10-5-3-6-11-23)36-32(41)30-14-9-19-38(30)33(42)27(35)20-25-15-17-26(39)18-16-25/h3-8,10-13,15-18,27-30,39H,2,9,14,19-22,35H2,1H3,(H,36,41)(H,37,40)/t27-,28-,29-,30-/m0/s1
InChIKey: JKMFJIMTIXQDHF-KRCBVYEFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

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References

1	Structure-activity study of endomorphin-2 analogs with C-terminal modifications by NMR spectroscopy and molecular modeling. Bioorg Med Chem. 2008 Jun 15;16(12):6415-22.