Details of the Drug

General Information of Drug (ID: DM6D0ZS)

Drug Name

H-Tyr-Gly-Gly-Phe-Met-NH2

Synonyms

H-Tyr-Gly-Gly-Phe-Met-NH2; [Met5]-Enkephalin Amide; [Met5]-Enkephalin, amide; CHEMBL247368; 60117-17-1; Tyr-Gly-Gly-Phe-Met-NH2; Met-enkephalinamide; L-Methioninamide, L-tyrosylglycylglycyl-L-phenylalanyl-; Enkephalinamide-met-; Methionine enkephalinamide; AC1L3X5D; CTK2F3118; HY-P1467; ZINC28893234; BDBM50207823; AKOS030610304; CS-0044396; A833448; (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanamide

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): 3

Molecular Weight (mw)

572.7

Logarithm of the Partition Coefficient (xlogp)

-0.5

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C27H36N6O6S
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
Canonical SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI: InChI=1S/C27H36N6O6S/c1-40-12-11-21(25(29)37)33-27(39)22(14-17-5-3-2-4-6-17)32-24(36)16-30-23(35)15-31-26(38)20(28)13-18-7-9-19(34)10-8-18/h2-10,20-22,34H,11-16,28H2,1H3,(H2,29,37)(H,30,35)(H,31,38)(H,32,36)(H,33,39)/t20-,21-,22-/m0/s1
InChIKey: HBDDEVHKKBWEQT-FKBYEOEOSA-N

Cross-matching ID

PubChem CID: 123704
CAS Number: 60117-17-1
TTD ID: D0L8LX

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)

MIA Detail

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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)

MEA Detail

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References

1	Further studies of tyrosine surrogates in opioid receptor peptide ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2656-60.