Details of the Drug

General Information of Drug (ID: DMIH5CD)

• Drug Name: Ac-Tyr-D-Phe-Arg-2-Nal-NHCH3
• Synonyms: CHEMBL202699; Ac-Tyr-D-Phe-Arg-2-Nal-NHCH3; BDBM50179459; (S)-2-{(R)-2-[(S)-2-acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid ((S)-1-methylcarbamoyl-2-naphthalen-2-yl-ethyl)-amide

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); 736.9
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C40H48N8O6
  IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]pentanamide
  Canonical SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NC
  InChI: InChI=1S/C40H48N8O6/c1-25(49)45-34(23-27-15-18-31(50)19-16-27)38(53)48-35(22-26-9-4-3-5-10-26)39(54)46-32(13-8-20-44-40(41)42)37(52)47-33(36(51)43-2)24-28-14-17-29-11-6-7-12-30(29)21-28/h3-7,9-12,14-19,21,32-35,50H,8,13,20,22-24H2,1-2H3,(H,43,51)(H,45,49)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,44)/t32-,33-,34-,35+/m0/s1
  InChIKey: QVTMGASDQFBYLJ-AYXCPNKJSA-N
• Cross-matching ID:
  PubChem CID: 44409240
  TTD ID: D0F6GX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor 1 (MC1R)	TT0MV2T	MSHR_HUMAN	Inhibitor	[1]
Melanocortin receptor 3 (MC3R)	TTNI91K	MC3R_HUMAN	Inhibitor	[1]
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_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
Melanocortin receptor 4 (MC4R)	DTT	MC4R	5.64E-01	-0.04	-0.18

References

• [1] Design and synthesis of potent and selective 1,3,4-trisubstituted-2-oxopiperazine based melanocortin-4 receptor agonists. Bioorg Med Chem Lett. 2006 Sep 1;16(17):4668-73.