Details of the Drug

General Information of Drug (ID: DM2U4VI)

Drug Name

Tyr-Pro-Phe-Phe-NHCH3

Synonyms

CHEMBL453689; Tyr-Pro-Phe-Phe-NHCH3

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)

2.7

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-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: CNC(=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/C33H39N5O5/c1-35-30(40)27(20-22-9-4-2-5-10-22)36-31(41)28(21-23-11-6-3-7-12-23)37-32(42)29-13-8-18-38(29)33(43)26(34)19-24-14-16-25(39)17-15-24/h2-7,9-12,14-17,26-29,39H,8,13,18-21,34H2,1H3,(H,35,40)(H,36,41)(H,37,42)/t26-,27-,28-,29-/m0/s1
InChIKey: WEITVBLLGNOHNQ-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	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.