Details of the Drug

General Information of Drug (ID: DMRUD37)

Drug Name

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

Synonyms

CHEMBL442483; H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-Nle-Trp-Ac

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): 4

Molecular Weight (mw)

1076.2

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

12

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C55H65N9O14
IUPAC Name: (3S)-4-[[(2S)-1-[[(1S)-2-(1-acetylindol-3-yl)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[2-[(2S)-1-[[2-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NN[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O
InChI: InChI=1S/C55H65N9O14/c1-4-5-19-40(51(72)61-45(55(77)78)28-37-31-64(33(3)65)46-20-13-12-18-39(37)46)58-52(73)41(29-48(68)69)59-53(74)43(26-35-16-10-7-11-17-35)63-62-42(25-34-14-8-6-9-15-34)50(71)56-30-47(67)57-32(2)49(70)60-44(54(75)76)27-36-21-23-38(66)24-22-36/h6-18,20-24,31-32,40-45,62-63,66H,4-5,19,25-30H2,1-3H3,(H,56,71)(H,57,67)(H,58,73)(H,59,74)(H,60,70)(H,61,72)(H,68,69)(H,75,76)(H,77,78)/t32-,40+,41+,42+,43+,44+,45+/m1/s1
InChIKey: RBNPCZIQGBMFDV-FPWNPRTMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Inhibitor	[1]
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_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	Design and synthesis of novel hydrazide-linked bifunctional peptides as delta/mu opioid receptor agonists and CCK-1/CCK-2 receptor antagonists. J Med Chem. 2006 Mar 9;49(5):1773-80.