Details of the Drug

General Information of Drug (ID: DM1VFLG)

• Drug Name: H-Tyr-Tic-Cha-Phe-OH
• Synonyms: H-Tyr-Tic-Cha-Phe-OH; CHEMBL197937

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 640.8
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C37H44N4O6
  IUPAC Name: (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoic acid
  Canonical SMILES: C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CC5=CC=C(C=C5)O)N
  InChI: InChI=1S/C37H44N4O6/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/h2,5-8,11-18,24,30-33,42H,1,3-4,9-10,19-23,38H2,(H,39,44)(H,40,43)(H,46,47)/t30-,31-,32-,33?/m0/s1
  InChIKey: AFTOYBSNHFSKRV-KSTJSZMBSA-N
• Cross-matching ID:
  PubChem CID: 9809581
  TTD ID: D0Z5UG

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]

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

References

• [1] 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.