Details of the Drug

General Information of Drug (ID: DMRE7G3)

Drug Name

Tyr-Pro-Mmp-Phe-NH

Synonyms

CHEMBL413676; Tyr-Pro-Mmp-Phe-NH

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)

585.7

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H39N5O5
IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: CC1=CC=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI: InChI=1S/C33H39N5O5/c1-21-8-5-6-11-24(21)20-28(31(41)36-27(30(35)40)19-22-9-3-2-4-10-22)37-32(42)29-12-7-17-38(29)33(43)26(34)18-23-13-15-25(39)16-14-23/h2-6,8-11,13-16,26-29,39H,7,12,17-20,34H2,1H3,(H2,35,40)(H,36,41)(H,37,42)/t26-,27-,28-,29-/m0/s1
InChIKey: LJUZIHDRCVUPHL-DZUOILHNSA-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	Bifunctional [2',6'-dimethyl-L-tyrosine1]endomorphin-2 analogues substituted at position 3 with alkylated phenylalanine derivatives yield potent mi... J Med Chem. 2007 Jun 14;50(12):2753-66.