Details of the Drug

General Information of Drug (ID: DM5WEFK)

Drug Name

Dmt-Pro-3,5Dmp-Phe-NH2

Synonyms

CHEMBL389949; Dmt-Pro-3,5Dmp-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)

627.8

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C36H45N5O5
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-(3,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: CC1=CC(=CC(=C1)C[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)C
InChI: InChI=1S/C36H45N5O5/c1-21-13-22(2)15-26(14-21)19-31(34(44)39-30(33(38)43)18-25-9-6-5-7-10-25)40-35(45)32-11-8-12-41(32)36(46)29(37)20-28-23(3)16-27(42)17-24(28)4/h5-7,9-10,13-17,29-32,42H,8,11-12,18-20,37H2,1-4H3,(H2,38,43)(H,39,44)(H,40,45)/t29-,30-,31-,32-/m0/s1
InChIKey: GBRVPIBAPYVZMY-YDPTYEFTSA-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.