Details of the Drug

General Information of Drug (ID: DMI7859)

• Drug Name: MK-10
• Synonyms: MK-10

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); 813.9
  Logarithm of the Partition Coefficient (xlogp); -0.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C41H55N11O7
  IUPAC Name: (11S,14S,17R,20S,23R)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
  Canonical SMILES: C1CCNC(=O)CCC(=O)N2CCC[C@@H]2C(=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=CC=CC=C5
  InChI: InChI=1S/C41H55N11O7/c42-36(55)29-14-6-7-19-45-34(53)17-18-35(54)52-21-9-16-33(52)40(59)51-31(22-25-10-2-1-3-11-25)38(57)49-30(15-8-20-46-41(43)44)37(56)50-32(39(58)48-29)23-26-24-47-28-13-5-4-12-27(26)28/h1-5,10-13,24,29-33,47H,6-9,14-23H2,(H2,42,55)(H,45,53)(H,48,58)(H,49,57)(H,50,56)(H,51,59)(H4,43,44,46)/t29-,30+,31-,32-,33+/m0/s1
  InChIKey: RSZGGZUMSYSTES-HJCKZFGESA-N
• Cross-matching ID:
  PubChem CID: 46877881
  TTD ID: D09UUC

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] Novel cyclic templates of alpha-MSH give highly selective and potent antagonists/agonists for human melanocortin-3/4 receptors. J Med Chem. 2002 Jun 6;45(12):2644-50.