Details of the Drug

General Information of Drug (ID: DMT316S)

• Drug Name: Tyr-(S)-spiro-Aba-Gly-Phe-NH2
• Synonyms: CHEMBL401143; Tyr-(S)-spiro-Aba-Gly-Phe-NH2

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 583.7
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C33H37N5O5
  IUPAC Name: (2S)-2-[[2-[(4S)-1'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-oxospiro[1,5-dihydro-2-benzazepine-4,2'-pyrrolidine]-2-yl]acetyl]amino]-3-phenylpropanamide
  Canonical SMILES: C1C[C@@]2(CC3=CC=CC=C3CN(C2=O)CC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)N(C1)C(=O)[C@H](CC5=CC=C(C=C5)O)N
  InChI: InChI=1S/C33H37N5O5/c34-27(17-23-11-13-26(39)14-12-23)31(42)38-16-6-15-33(38)19-24-9-4-5-10-25(24)20-37(32(33)43)21-29(40)36-28(30(35)41)18-22-7-2-1-3-8-22/h1-5,7-14,27-28,39H,6,15-21,34H2,(H2,35,41)(H,36,40)/t27-,28-,33-/m0/s1
  InChIKey: XXSVWIUHNDWFND-DRVYDUGISA-N
• Cross-matching ID:
  PubChem CID: 24755069
  TTD ID: D0X9TT

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] Endomorphin-2 with a beta-turn backbone constraint retains the potent micro-opioid receptor agonist properties. J Med Chem. 2008 Jan 10;51(1):173-7.