Details of the Drug

General Information of Drug (ID: DMI0U87)

Drug Name

H-Tyr-Tic-Phe-Phe-OH

Synonyms

Tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine; TIPP; 146369-65-5; Tyr-tic-phe-phe-OH; CHEMBL191751; tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine; L-Phenylalanine, L-tyrosyl-L-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-phenylalanyl-; Tyr-Tic-Phe-PheOH; AC1LD8RR; TIPP (opioid antagonist); DTXSID60163362; ZINC3942635; BDBM50068664; tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl- phenylalanyl-phenylalanine; L-Tyrosyl-L-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L- phenylalanyl-L-phenylalanine; 147780-77-6

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)

634.7

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C37H38N4O6
IUPAC Name: (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
InChI: InChI=1S/C37H38N4O6/c38-30(19-26-15-17-29(42)18-16-26)36(45)41-23-28-14-8-7-13-27(28)22-33(41)35(44)39-31(20-24-9-3-1-4-10-24)34(43)40-32(37(46)47)21-25-11-5-2-6-12-25/h1-18,30-33,42H,19-23,38H2,(H,39,44)(H,40,43)(H,46,47)/t30-,31-,32-,33-/m0/s1
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N

Cross-matching ID

PubChem CID: 644210
CAS Number: 146369-65-5
TTD ID: D04SFK

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	[2]

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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	The TIPP opioid peptide family: development of delta antagonists, delta agonists, and mixed mu agonist/delta antagonists. Biopolymers. 1999;51(6):411-25.
2	Beta-methyl substitution of cyclohexylalanine in Dmt-Tic-Cha-Phe peptides results in highly potent delta opioid antagonists. J Med Chem. 2007 Jan 25;50(2):328-33.