Details of the Drug

General Information of Drug (ID: DMYZ792)

Drug Name

Tyr-(S)-Aba-Gly-Phe-NH2

Synonyms

CHEMBL399796; Tyr-(S)-Aba-Gly-Phe-NH2

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

543.6

Topological Polar Surface Area (xlogp)

1.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C30H33N5O5
IUPAC Name: (2S)-2-amino-N-[(4S)-2-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxyphenyl)propanamide
Canonical SMILES: C1[C@@H](C(=O)N(CC2=CC=CC=C21)CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI: InChI=1S/C30H33N5O5/c31-24(14-20-10-12-23(36)13-11-20)29(39)34-26-16-21-8-4-5-9-22(21)17-35(30(26)40)18-27(37)33-25(28(32)38)15-19-6-2-1-3-7-19/h1-13,24-26,36H,14-18,31H2,(H2,32,38)(H,33,37)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey: XIRBKSHTAOQLGM-GSDHBNRESA-N

Cross-matching ID

PubChem CID: 24755070
TTD ID: D0Q7SS

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 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

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13	Identification of opioid ligands possessing mixed micro agonist/delta antagonist activity among pyridomorphinans derived from naloxone, oxymorphone, and hydromorphone [correction of hydropmorphone]. J Med Chem. 2004 Mar 11;47(6):1400-12.
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16	Wax PM, Becker CE, Curry SC: Unexpected gas casualties in Moscow: a medical toxicology perspective. Ann Emerg Med. 2003 May;41(5):700-5.
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