Details of the Drug

General Information of Drug (ID: DMI3CSJ)

• Drug Name: C[CO-(CH2)2-CO-Nle-D-Phe-Arg-Trp-Lys]-NH2
• Synonyms: CHEMBL411391; c[CO-(CH2)2-CO-Nle-D-Phe-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); 830
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C42H59N11O7
  IUPAC Name: (2R,5S,8S,11S,25S)-25-amino-2-benzyl-5-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-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=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N
  InChI: InChI=1S/C42H59N11O7/c43-30-15-6-4-13-28(54)19-20-36(55)47-21-9-8-17-32(37(44)56)50-41(60)35(24-27-25-49-31-16-7-5-14-29(27)31)53-39(58)33(18-10-22-48-42(45)46)51-40(59)34(52-38(30)57)23-26-11-2-1-3-12-26/h1-3,5,7,11-12,14,16,25,30,32-35,49H,4,6,8-10,13,15,17-24,43H2,(H2,44,56)(H,47,55)(H,50,60)(H,51,59)(H,52,57)(H,53,58)(H4,45,46,48)/t30-,32-,33-,34+,35-/m0/s1
  InChIKey: HWDXGLQUFJWIAC-DIWSUELLSA-N
• Cross-matching ID:
  PubChem CID: 44445084
  TTD ID: D08DND

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 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.