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
  ChEBI ID: CHEMBL202699
  TTD ID: D0F6GX
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.