Details of the Drug

General Information of Drug (ID: DMFV7NI)

Drug Name

Tyr-Pro-Phe-Phe-OCH2OH

Synonyms

CHEMBL522293; Tyr-Pro-Phe-Phe-OCH2OH

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)

558.7

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C32H38N4O5
IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)CO
InChI: InChI=1S/C32H38N4O5/c33-27(19-24-13-15-26(38)16-14-24)32(41)36-17-7-12-29(36)31(40)35-28(20-23-10-5-2-6-11-23)30(39)34-25(21-37)18-22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27-29,37-38H,7,12,17-21,33H2,(H,34,39)(H,35,40)/t25-,27-,28-,29-/m0/s1
InChIKey: PZNSQIAIDOIARA-AMEOFWRWSA-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.