Details of the Drug

General Information of Drug (ID: DMT1H9Z)

Drug Name

KOTALANOL

Synonyms

Kotalanol; 214491-07-3; CHEMBL1093264; (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate; CHEMBL1233894; DTXSID10655282; BDBM50316179; FT-0670687; 1,4-Dideoxy-1,4-[(S)-[7-deoxy-5-O-sulfo-D-glycero-D-galacto-heptitol-7-yl]episulfoniumylidene]-D-arabinitol Inner Salt; 1,4-Dideoxy-1,4-[[2S,3S,4R,5R,6S-2,4,5,6,7-pentahydroxy-3-(sulfooxy)heptyl]-(R-)epi-sulfoniumylidine]-D-arabinitol

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): 3

Molecular Weight (mw)

424.4

Logarithm of the Partition Coefficient (xlogp)

-4.9

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C12H24O12S2
IUPAC Name: [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
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)OS(=O)(=O)[O-])O)CO)O)O
InChI: InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/t5-,6+,7+,8+,9-,10+,11+,12+,25?/m0/s1
InChIKey: OMKXVFDVAGCPBS-GTEYUELZSA-N

Cross-matching ID

PubChem CID: 42632210
CAS Number: 214491-07-3
TTD ID: D0F9YZ

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)

MIA Detail

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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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.