Details of the Drug

General Information of Drug (ID: DM4VBDW)

Drug Name

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

Synonyms

CHEMBL408889; H-Tyr-D-Ala-Gly-Phe-NH-NH-(NMe)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)

1090.2

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

30

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C56H67N9O14
IUPAC Name: (3S)-4-[[(2S)-1-[[(1S)-2-(1-acetylindol-3-yl)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-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]amino]-methylamino]-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)N(C)N[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/C56H67N9O14/c1-5-6-20-41(52(73)62-45(56(78)79)29-38-32-65(34(3)66)46-21-14-13-19-40(38)46)59-53(74)42(30-49(69)70)60-54(75)47(28-36-17-11-8-12-18-36)64(4)63-43(26-35-15-9-7-10-16-35)51(72)57-31-48(68)58-33(2)50(71)61-44(55(76)77)27-37-22-24-39(67)25-23-37/h7-19,21-25,32-33,41-45,47,63,67H,5-6,20,26-31H2,1-4H3,(H,57,72)(H,58,68)(H,59,74)(H,60,75)(H,61,71)(H,62,73)(H,69,70)(H,76,77)(H,78,79)/t33-,41+,42+,43+,44+,45+,47+/m1/s1
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-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	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.