Details of the Drug

General Information of Drug (ID: DMDF9AS)

• Drug Name: H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2
• Synonyms: H-Tyr-D-Ala-Gly Phe-Pro-Leu-Trp-O-3,5-Bzl(CF3)2; CHEMBL261390; BDBM21007; C-terminal modified bifunctional peptide, 1; [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1079.1
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 23
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C54H60F6N8O9
  IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
  Canonical SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC6=CC=C(C=C6)O)N
  InChI: InChI=1S/C54H60F6N8O9/c1-30(2)20-42(49(73)67-44(25-35-27-62-41-13-8-7-12-39(35)41)52(76)77-29-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)66-50(74)45-14-9-19-68(45)51(75)43(24-32-10-5-4-6-11-32)65-46(70)28-63-47(71)31(3)64-48(72)40(61)23-33-15-17-38(69)18-16-33/h4-8,10-13,15-18,21-22,26-27,30-31,40,42-45,62,69H,9,14,19-20,23-25,28-29,61H2,1-3H3,(H,63,71)(H,64,72)(H,65,70)(H,66,74)(H,67,73)/t31-,40+,42+,43+,44+,45+/m1/s1
  InChIKey: XHJXRHNUFXHMEV-REAJPLCASA-N
• Cross-matching ID:
  PubChem CID: 24768351
  TTD ID: D08KSJ

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]
Substance-P receptor (TACR1)	TTZPO1L	NK1R_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
Substance-P receptor (TACR1)	DTT	TACR1	7.24E-01	0.02	0.11
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] A structure-activity relationship study and combinatorial synthetic approach of C-terminal modified bifunctional peptides that are delta/mu opioid ... J Med Chem. 2008 Mar 13;51(5):1369-76.