Details of the Drug

General Information of Drug (ID: DMOTI0P)

• Drug Name: H-Tyr-c[D-Orn-Aic-Glu]-NH2
• Synonyms: CHEMBL106849; H-Tyr-c[D-Orn-Aic-Glu]-NH2

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); 564.6
  Logarithm of the Partition Coefficient (xlogp); -0.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H36N6O6
  IUPAC Name: (5'R,13'S)-13'-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3',8',14'-trioxospiro[1,3-dihydroindene-2,2'-1,4,9-triazacyclotetradecane]-5'-carboxamide
  Canonical SMILES: C1C[C@@H](C(=O)NC2(CC3=CC=CC=C3C2)C(=O)N[C@H](CCC(=O)NC1)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N
  InChI: InChI=1S/C29H36N6O6/c30-21(14-17-7-9-20(36)10-8-17)26(39)33-23-6-3-13-32-24(37)12-11-22(25(31)38)34-28(41)29(35-27(23)40)15-18-4-1-2-5-19(18)16-29/h1-2,4-5,7-10,21-23,36H,3,6,11-16,30H2,(H2,31,38)(H,32,37)(H,33,39)(H,34,41)(H,35,40)/t21-,22+,23-/m0/s1
  InChIKey: YFKXNEKIMXIPLT-ZRBLBEILSA-N
• Cross-matching ID:
  PubChem CID: 44336496
  TTD ID: D03CKF

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] Conformational restriction of the phenylalanine residue in a cyclic opioid peptide analogue: effects on receptor selectivity and stereospecificity. J Med Chem. 1991 Oct;34(10):3125-32.