Details of the Drug

General Information of Drug (ID: DM3GSPX)

• Drug Name: Ac-His-DPhe(pI)-Arg-Trp-NH2
• Synonyms: CHEMBL322610; Ac-His-DPhe(pI)-Arg-Trp-NH2; BDBM50115373; JRH-322-18; 2-[2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-(4-iodo-phenyl)-propionylamino]-5-guanidino-pentanoic acid [1-carbamoyl-2-(1H-indol-3-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); 811.7
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C34H42IN11O5
  IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
  Canonical SMILES: CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=C(C=C2)I)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N
  InChI: InChI=1S/C34H42IN11O5/c1-19(47)43-29(15-23-17-39-18-42-23)33(51)46-28(13-20-8-10-22(35)11-9-20)32(50)44-26(7-4-12-40-34(37)38)31(49)45-27(30(36)48)14-21-16-41-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,41H,4,7,12-15H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,49)(H,46,51)(H4,37,38,40)/t26-,27-,28+,29-/m0/s1
  InChIKey: OBADRSUMIBIHEX-FKWFRFQNSA-N
• Cross-matching ID:
  PubChem CID: 9875763
  TTD ID: D0V1JT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor (MCR)	TTEOSZT	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Melanocortin tetrapeptide Ac-His-DPhe-Arg-Trp-NH2 modified at the para position of the benzyl side chain (DPhe): importance for mouse melanocortin-... J Med Chem. 2008 Sep 25;51(18):5585-93.