Details of the Drug

General Information of Drug (ID: DMP0CRD)

Drug Name

H-Tyr-Pro-Ala-Phe-NH2

Synonyms

YPAF-NH2

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): 0

Molecular Weight (mw)

495.6

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H33N5O5
IUPAC Name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI: InChI=1S/C26H33N5O5/c1-16(24(34)30-21(23(28)33)15-17-6-3-2-4-7-17)29-25(35)22-8-5-13-31(22)26(36)20(27)14-18-9-11-19(32)12-10-18/h2-4,6-7,9-12,16,20-22,32H,5,8,13-15,27H2,1H3,(H2,28,33)(H,29,35)(H,30,34)/t16-,20-,21-,22-/m0/s1
InChIKey: RZZXLHCBXYDTOF-KPQYALRZSA-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
Substance-P receptor (TACR1)	DTT	TACR1	7.24E-01	0.02	0.11
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

Molecular Expression Atlas (MEA)

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References

1	Internalisation of the mu-opioid receptor by endomorphin-1 and leu-enkephalin is dependant on aromatic amino acid residues. Bioorg Med Chem. 2008 Apr 15;16(8):4341-6.
2	Discovery of dipeptides with high affinity to the specific binding site for substance P1-7. J Med Chem. 2010 Mar 25;53(6):2383-9.