Details of the Drug

General Information of Drug (ID: DMFGO4W)

Drug Name

[Tyr-Pro-Phe-Phe-NH-CH2-]2

Synonyms

CHEMBL409336; [Tyr-Pro-Phe-Phe-NH-CH2-]2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1154.4

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C66H75N9O10
IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxo-1-phenylpentan-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)C(=O)CCN[C@@H](CC5=CC=C(C=C5)O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N
InChI: InChI=1S/C66H75N9O10/c67-51(37-47-25-29-49(76)30-26-47)65(84)74-35-13-23-57(74)63(82)72-54(40-45-19-9-3-10-20-45)61(80)70-52(38-43-15-5-1-6-16-43)59(78)33-34-69-56(42-48-27-31-50(77)32-28-48)66(85)75-36-14-24-58(75)64(83)73-55(41-46-21-11-4-12-22-46)62(81)71-53(60(68)79)39-44-17-7-2-8-18-44/h1-12,15-22,25-32,51-58,69,76-77H,13-14,23-24,33-42,67H2,(H2,68,79)(H,70,80)(H,71,81)(H,72,82)(H,73,83)/t51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
InChIKey: YHWMMBKGEDGQFW-LEPIMFGVSA-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

Molecular Expression Atlas (MEA)

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References

1	Structure-activity relationship of the novel bivalent and C-terminal modified analogues of endomorphin-2. Bioorg Med Chem Lett. 2005 Apr 1;15(7):1847-50.