Details of the Drug

General Information of Drug (ID: DMBU4KJ)

• Drug Name: Trans-H-Tyr-c[D-AllylGly-Gly-Phe-D-Allylgly]-OH
• Synonyms: tDADAE(9); trans-H-Tyr-c[D-AllylGly-Gly-Phe-D-Allylgly]-OH; CHEMBL229440; BDBM21126; (5S,8R,10E,13R)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylic acid

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); 551.6
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C28H33N5O7
  IUPAC Name: (5S,8R,10E,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-benzyl-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylic acid
  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)O
  InChI: InChI=1S/C28H33N5O7/c29-20(14-18-10-12-19(34)13-11-18)25(36)32-21-8-4-5-9-22(28(39)40)33-27(38)23(15-17-6-2-1-3-7-17)31-24(35)16-30-26(21)37/h1-7,10-13,20-23,34H,8-9,14-16,29H2,(H,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/b5-4+/t20-,21+,22+,23-/m0/s1
  InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
• Cross-matching ID:
  PubChem CID: 16733487
  ChEBI ID: CHEMBL229440
  TTD ID: D08NJB
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

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] Synthesis of stable and potent delta/mu opioid peptides: analogues of H-Tyr-c[D-Cys-Gly-Phe-D-Cys]-OH by ring-closing metathesis. J Med Chem. 2007 Jun 28;50(13):3138-42.