Details of the Drug

General Information of Drug (ID: DMHARQX)

• Drug Name: C[CO-(CH2)2-CO-Nle-D-Nal(2)-Arg-Trp-Lys]-NH2
• Synonyms: CHEMBL267265; c[CO-(CH2)2-CO-Nle-D-Nal(2)-Arg-Trp-Lys]-NH2

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 880
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C46H61N11O7
  IUPAC Name: (2R,5S,8S,11S,25S)-25-amino-5-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-2-(naphthalen-2-ylmethyl)-3,6,9,17,20,26-hexaoxo-1,4,7,10,16-pentazacyclohexacosane-11-carboxamide
  Canonical SMILES: C1CCC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C1)N)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N
  InChI: InChI=1S/C46H61N11O7/c47-34-14-5-3-12-32(58)20-21-40(59)51-22-8-7-16-36(41(48)60)54-45(64)39(26-31-27-53-35-15-6-4-13-33(31)35)57-43(62)37(17-9-23-52-46(49)50)55-44(63)38(56-42(34)61)25-28-18-19-29-10-1-2-11-30(29)24-28/h1-2,4,6,10-11,13,15,18-19,24,27,34,36-39,53H,3,5,7-9,12,14,16-17,20-23,25-26,47H2,(H2,48,60)(H,51,59)(H,54,64)(H,55,63)(H,56,61)(H,57,62)(H4,49,50,52)/t34-,36-,37-,38+,39-/m0/s1
  InChIKey: KDTZLQMUHBEBMZ-OUBWENQOSA-N
• Cross-matching ID:
  PubChem CID: 44445085
  TTD ID: D0WI8M

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]
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] Structure-activity relationships of cyclic lactam analogues of alpha-melanocyte-stimulating hormone (alpha-MSH) targeting the human melanocortin-3 ... J Med Chem. 2008 Jan 24;51(2):187-95.