Details of the Drug

General Information of Drug (ID: DMQUB19)

• Drug Name: Cis-H-Tyr-c[D-AllylGly-Gly-Phe-D-Allylgly]-OH
• Synonyms: cDADAE(8); cis-H-Tyr-c[D-AllylGly-Gly-Phe-D-Allylgly]-OH; CHEMBL375025; BDBM21125; (5S,8R,10Z,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,10Z,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-HOJIFOFPSA-N
• Cross-matching ID:
  PubChem CID: 16733485
  TTD ID: D0R7LY

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.