Details of the Drug

General Information of Drug (ID: DM4953W)

• Drug Name: KOS-2187

Indication

Disease Entry	ICD 11	Status	REF
Gastroesophageal reflux disease	DA22.Z	Phase 1	[1]
Gastrointestinal disease	DE2Z	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 812
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C43H73NO13
  IUPAC Name: (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-phenyl-oxacyclotetradecan-2-one
  Canonical SMILES: C[C@@H]1C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]([C@H]1O)C)O)(C)O)C2=CC=CC=C2)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)(C)O
  InChI: InChI=1S/C43H73NO13/c1-22(2)44(12)30-19-24(4)53-40(33(30)46)57-37-26(6)34(55-31-21-42(10,52-13)36(48)28(8)54-31)27(7)39(49)56-38(29-17-15-14-16-18-29)43(11,51)35(47)25(5)32(45)23(3)20-41(37,9)50/h14-18,22-28,30-38,40,45-48,50-51H,19-21H2,1-13H3/t23-,24?,25+,26+,27-,28?,30?,31?,32+,33?,34+,35-,36?,37-,38-,40?,41-,42?,43+/m1/s1
  InChIKey: BCKWPVFDVOGCTM-AFGVNUEFSA-N
• Cross-matching ID:
  PubChem CID: 56603679
  TTD ID: D08WBJ
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

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: Gastroesophageal reflux disease
• ICD Disease Classification: DA22.Z

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] Emerging drugs for postoperative ileus. Expert Opin Emerg Drugs. 2007 Nov;12(4):619-26.
• [2] Kosan Announces Selection of KOS-2187 As Motilide Clinical Candidate at World Congress of Gastroenterology Meeting. Kosan. 2006.