Details of the Drug

General Information of Drug (ID: DMNWRV9)

Drug Name

De-O-sulfonated kotalanol

Synonyms

De-O-Sulfonated Kotalanol

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

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

380.84

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

9

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C12H25ClO9S
IUPAC Name: (2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol;chloride
Canonical SMILES: C1[C@H]([C@@H]([C@H]([S+]1C[C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)CO)O)O.[Cl-]
InChI: InChI=1S/C12H25O9S.ClH/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14;/h5-21H,1-4H2;1H/q+1;/p-1/t5-,6+,7+,8+,9-,10+,11+,12+,22?;/m0./s1
InChIKey: RCIVZPJZNIFSOZ-RDZATYDKSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Intestinal maltase-glucoamylase (MGAM)	TTXWASR	MGA_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Intestinal maltase-glucoamylase (MGAM)	DTT	MGAM	4.59E-01	-0.02	-0.24

Molecular Expression Atlas (MEA)

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References

1	Probing the active-site requirements of human intestinal N-terminal maltase-glucoamylase: Synthesis and enzyme inhibitory activities of a six-membe... Bioorg Med Chem. 2010 Nov 15;18(22):7794-8.