Details of the Drug

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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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)

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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.