Details of the Drug

General Information of Drug (ID: DM0J8P6)

Drug Name

H-Tyr-D-Ala-Gly-Phe-NH-NH-D-Phe-D-Asp-D-Nle-Trp-H

Synonyms

CHEMBL375359; H-Tyr-D-Ala-Gly-Phe-NH-NH-D-Phe-D-Asp-D-Nle-Trp-H

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1032.099

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

27

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C53H65N11O11
IUPAC Name: (3R)-4-[[(2R)-1-[2-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: CCCC[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC4=CC5=CC=CC=C5N4)N
InChI: InChI=1S/C53H65N11O11/c1-3-4-18-41(60-49(71)39(55)28-36-27-35-17-11-12-19-40(35)58-36)50(72)62-44(29-46(67)68)51(73)61-43(26-33-15-9-6-10-16-33)53(75)64-63-52(74)42(25-32-13-7-5-8-14-32)59-45(66)30-56-47(69)31(2)57-48(70)38(54)24-34-20-22-37(65)23-21-34/h5-17,19-23,27,31,38-39,41-44,58,65H,3-4,18,24-26,28-30,54-55H2,1-2H3,(H,56,69)(H,57,70)(H,59,66)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,64,75)(H,67,68)/t31-,38+,39+,41-,42+,43-,44-/m1/s1
InChIKey: NXHWDEQNHXTHJU-KDWYPSCJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Partial retro-inverso, retro, and inverso modifications of hydrazide linked bifunctional peptides for opioid and cholecystokinin (CCK) receptors. J Med Chem. 2007 Jan 11;50(1):165-8.