Details of the Drug

General Information of Drug (ID: DM78PFN)

Drug Name

Dmt-Pro-Mmp-Phe-NH2

Synonyms

CHEMBL389948; Dmt-Pro-Mmp-Phe-NH2

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)

613.7

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C35H43N5O5
IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)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=C(C=C(C=C4C)O)C)N
InChI: InChI=1S/C35H43N5O5/c1-21-10-7-8-13-25(21)19-30(33(43)38-29(32(37)42)18-24-11-5-4-6-12-24)39-34(44)31-14-9-15-40(31)35(45)28(36)20-27-22(2)16-26(41)17-23(27)3/h4-8,10-13,16-17,28-31,41H,9,14-15,18-20,36H2,1-3H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1
InChIKey: ILQNJTWDEDHFTC-ORYMTKCHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

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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.