Details of the Drug

General Information of Drug (ID: DMOJ7QA)

• Drug Name: Mitemcinal fumarate
• Synonyms: (2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight; 1628
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 20
  Hydrogen Bond Donor Count; 6
  Hydrogen Bond Acceptor Count; 30
• Chemical Identifiers:
  Formula: C84H142N2O28
  IUPAC Name: (E)-but-2-enedioic acid;(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione
  Canonical SMILES: CC[C@@H]1[C@@](C(=O)[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)(C)OC.CC[C@@H]1[C@@](C(=O)[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)(C)OC.C(=C/C(=O)O)\\C(=O)O
  InChI: InChI=1S/2C40H69NO12.C4H4O4/c2*1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29;5-3(6)1-2-4(7)8/h2*20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-;/m11./s1
  InChIKey: KQRXEQGYUDDPNW-QXRSSOOUSA-N
• Cross-matching ID:
  PubChem CID: 11513721
  CAS Number: 154802-96-7
  TTD ID: D0XH0K

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Motilin receptor (MLNR)	TT953CX	MTLR_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Pain
• ICD Disease Classification: MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Motilin receptor (MLNR)	DTT	MLNR	6.35E-02	-0.06	-0.27

References

• [1] ClinicalTrials.gov (NCT00050882) Safety and Effectiveness of an Investigational Agent (GM-611) in Patients With Diabetic Gastroparesis. U.S. National Institutes of Health.
• [2] Clinical pipeline report, company report or official report of Roche (2009).