Details of the Drug

General Information of Drug (ID: DMKT1DA)

• Drug Name: MT-II
• Synonyms: Melanotan II; 121062-08-6; Melanotan-II; Melanotan (MT)-II; Melatonan; Melanotan II acetate salt; CHEMBL430239; L-Lysinamide, N-acetyl-L-norleucyl-L-alpha-aspartyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophyl-, cyclic (2-7)-peptide; (3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamidohexanamido)-9-benzyl-6-(3-guanidinopropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide; Melanotan -Ii; C50H69N15O9; Asp5; Melanotan II acetate; D-Phe7; melanotan II; MTII; MTII Melanotan-II; Ac-Nle-c[Asp-His-DPhe-Arg-Trp-Lys]-NH2

Indication

Disease Entry	ICD 11	Status	REF
Female sexual arousal dysfunction	HA01.1	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1024.2
  Logarithm of the Partition Coefficient (xlogp); 0
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C50H69N15O9
  IUPAC Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
  Canonical SMILES: CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C
  InChI: InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
  InChIKey: JDKLPDJLXHXHNV-MFVUMRCOSA-N
• Cross-matching ID:
  PubChem CID: 92432
  CAS Number: 121062-08-6
  TTD ID: D0YB7F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor (MCR)	TTEOSZT	NOUNIPROTAC	Inhibitor	[2]
Melanocortin receptor 1 (MC1R)	TT0MV2T	MSHR_HUMAN	Agonist	[3]
Melanocortin receptor 3 (MC3R)	TTNI91K	MC3R_HUMAN	Agonist	[4]
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_HUMAN	Agonist	[5]
Melanocortin receptor 5 (MC5R)	TT6QAJ3	MC5R_HUMAN	Agonist	[6]

Molecular Expression Atlas of This Drug

• The Studied Disease: Female sexual arousal dysfunction
• ICD Disease Classification: HA01.1

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] Designing drugs for the treatment of female sexual dysfunction. Drug Discov Today. 2007 Sep;12(17-18):757-66.
• [2] Substitution of arginine with proline and proline derivatives in melanocyte-stimulating hormones leads to selectivity for human melanocortin 4 rece... J Med Chem. 2009 Jun 25;52(12):3627-35.
• [3] Design of potent linear alpha-melanotropin 4-10 analogues modified in positions 5 and 10. J Med Chem. 1989 Jan;32(1):174-9.
• [4] Characterization of melanocortin receptor ligands on cloned brain melanocortin receptors and on grooming behavior in the rat. Eur J Pharmacol. 1999 Aug 13;378(3):249-58.
• [5] Molecular determinants of ligand binding to the human melanocortin-4 receptor. Biochemistry. 2000 Dec 5;39(48):14900-11.
• [6] The role of melanocortins in body weight regulation: opportunities for the treatment of obesity. Eur J Pharmacol. 2002 Apr 12;440(2-3):141-57.