Details of the Drug

General Information of Drug (ID: DMSX8CH)

• Drug Name: H-Tyr-D-Ala-Tic-Asp-Val-Val-Gly-NH2
• Synonyms: CHEMBL330991; H-Tyr-D-Ala-Tic-Asp-Val-Val-Gly-NH2; BDBM50001460; 3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionyl}-1,2,3,4-tetrahydro-isoquinoline-3-carbonyl)-amino]-N-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 780.9
  Logarithm of the Partition Coefficient (xlogp); -1.9
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C38H52N8O10
  IUPAC Name: (3S)-3-[[(3S)-2-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: C[C@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
  InChI: InChI=1S/C38H52N8O10/c1-19(2)31(36(54)41-17-29(40)48)45-37(55)32(20(3)4)44-34(52)27(16-30(49)50)43-35(53)28-15-23-8-6-7-9-24(23)18-46(28)38(56)21(5)42-33(51)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-28,31-32,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,51)(H,43,53)(H,44,52)(H,45,55)(H,49,50)/t21-,26+,27+,28+,31+,32+/m1/s1
  InChIKey: JOXXADDFFWZHEE-JMZWVCJUSA-N
• Cross-matching ID:
  PubChem CID: 10485385
  ChEBI ID: CHEMBL330991
  TTD ID: D0KW4Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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

References

• [1] Phe3-substituted analogues of deltorphin C. Spatial conformation and topography of the aromatic ring in peptide recognition by delta opioid receptors. J Med Chem. 1993 Nov 26;36(24):3748-56.