Details of the Drug

General Information of Drug (ID: DMN2AQO)

• Drug Name: H-Tyr-D-Ala-(R or S)Atc-Asp-Val-Val-Gly-NH2
• Synonyms: CHEMBL124941; H-Tyr-D-Ala-(R or S)Atc-Asp-Val-Val-Gly-NH2; BDBM50001459; 3-[(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-1,2,3,4-tetrahydro-naphthalene-2-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); 794.9
  Logarithm of the Partition Coefficient (xlogp); -1.5
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C39H54N8O10
  IUPAC Name: (3S)-3-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3,4-dihydro-1H-naphthalene-2-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)NC1(CCC2=CC=CC=C2C1)C(=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/C39H54N8O10/c1-20(2)31(36(55)42-19-29(41)49)46-37(56)32(21(3)4)45-35(54)28(17-30(50)51)44-38(57)39(15-14-24-8-6-7-9-25(24)18-39)47-33(52)22(5)43-34(53)27(40)16-23-10-12-26(48)13-11-23/h6-13,20-22,27-28,31-32,48H,14-19,40H2,1-5H3,(H2,41,49)(H,42,55)(H,43,53)(H,44,57)(H,45,54)(H,46,56)(H,47,52)(H,50,51)/t22-,27+,28+,31+,32+,39?/m1/s1
  InChIKey: WCJNWJPRBIKFOI-RKPARCAKSA-N
• Cross-matching ID:
  PubChem CID: 44348645
  TTD ID: D0C1AN

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.