Details of the Drug

General Information of Drug (ID: DMFNCQ1)

• Drug Name: N-alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2
• Synonyms: CHEMBL243724; BDBM50201411; N alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 723.8
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C38H45N9O6
  IUPAC Name: (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
  Canonical SMILES: COC1=CC=C(C=C1)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)N=C(N)N
  InChI: InChI=1S/C38H45N9O6/c1-53-26-15-13-24(14-16-26)19-31(46-38(40)41)37(52)47-17-7-12-32(47)36(51)43-22-33(48)44-30(20-25-21-42-28-11-6-5-10-27(25)28)35(50)45-29(34(39)49)18-23-8-3-2-4-9-23/h2-6,8-11,13-16,21,29-32,42H,7,12,17-20,22H2,1H3,(H2,39,49)(H,43,51)(H,44,48)(H,45,50)(H4,40,41,46)/t29-,30-,31-,32+/m0/s1
  InChIKey: OEGSFHSEWVWDGF-RTNMLALUSA-N
• Cross-matching ID:
  PubChem CID: 44428306
  TTD ID: D0HL7Q

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] Endomorphin-1 analogs with enhanced metabolic stability and systemic analgesic activity: design, synthesis, and pharmacological characterization. Bioorg Med Chem. 2007 Feb 15;15(4):1694-702.