General Information of Drug (ID: DMYDGA7)

Drug Name
KOS1326
Synonyms 4'' deoxy EM-A enolether
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 699.9
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C37H65NO11
IUPAC Name
(2R,3R,4S,5R,8R,9S,10S,11R,12R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
Canonical SMILES
CC[C@@H]1[C@@]([C@@H]([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[C@@H](O3)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI
InChI=1S/C37H65NO11/c1-14-26-37(10,42)31(40)22(5)29-19(2)16-36(9,49-29)32(48-34-28(39)25(38(11)12)15-20(3)45-34)23(6)30(24(7)33(41)46-26)47-27-18-35(8,43-13)17-21(4)44-27/h20-28,30-32,34,39-40,42H,14-18H2,1-13H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,30+,31-,32-,34+,35+,36-,37-/m1/s1
InChIKey
UJUXMUPAZCCNTJ-ANUGEFLXSA-N
Cross-matching ID
PubChem CID
10259168
TTD ID
D0M6OV

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Motilin receptor (MLNR) DTT MLNR 6.35E-02 -0.06 -0.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1446).
2 Desensitization of the human motilin receptor by motilides. J Pharmacol Exp Ther. 2005 Jun;313(3):1397-405.