Details of the Drug

General Information of Drug (ID: DMXPJHB)

Drug Name

H-Tyr-c[D-Allylgly-Gly-Phe-L-Allylgly]NH2

Synonyms

CHEMBL220333

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

550.6

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C28H34N6O6
IUPAC Name: (5S,8S,10Z,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxamide
Canonical SMILES: C1/C=C\\C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1NC(=O)[C@H](CC2=CC=C(C=C2)O)N)CC3=CC=CC=C3)C(=O)N
InChI: InChI=1S/C28H34N6O6/c29-20(14-18-10-12-19(35)13-11-18)26(38)34-22-9-5-4-8-21(25(30)37)33-28(40)23(15-17-6-2-1-3-7-17)32-24(36)16-31-27(22)39/h1-7,10-13,20-23,35H,8-9,14-16,29H2,(H2,30,37)(H,31,39)(H,32,36)(H,33,40)(H,34,38)/b5-4-/t20-,21-,22+,23-/m0/s1
InChIKey: UYBFKIDGDVZVFM-ODCKOUNNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_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	Dicarba analogues of the cyclic enkephalin peptides H-Tyr-c[D-Cys-Gly-Phe-D(or L)-Cys]NH(2) retain high opioid activity. J Med Chem. 2007 Mar 22;50(6):1414-7.