Details of the Drug

General Information of Drug (ID: DM1VCJP)

• Drug Name: C[CO-2,3-pyrazine-CO-D-Nal(2)-Arg-Trp-Lys]-NH2
• Synonyms: CHEMBL253789; c[CO-2,3-pyrazine-CO-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); 816.9
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C42H48N12O6
  IUPAC Name: (4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-(naphthalen-2-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide
  Canonical SMILES: C1CCNC(=O)C2=NC=CN=C2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1)C(=O)N)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC6=CC=CC=C6C=C5
  InChI: InChI=1S/C42H48N12O6/c43-36(55)30-12-5-6-16-48-40(59)34-35(47-19-18-46-34)41(60)54-32(21-24-14-15-25-8-1-2-9-26(25)20-24)38(57)52-31(13-7-17-49-42(44)45)37(56)53-33(39(58)51-30)22-27-23-50-29-11-4-3-10-28(27)29/h1-4,8-11,14-15,18-20,23,30-33,50H,5-7,12-13,16-17,21-22H2,(H2,43,55)(H,48,59)(H,51,58)(H,52,57)(H,53,56)(H,54,60)(H4,44,45,49)/t30-,31-,32+,33-/m0/s1
  InChIKey: YIHQUVPRWHIYHB-SSNHPIBPSA-N
• Cross-matching ID:
  PubChem CID: 24774438
  TTD ID: D0XQ5U

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]

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 1 (MC1R)	DTT	MC1R	1.44E-06	0.41	2.15

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.