Details of the Drug

General Information of Drug (ID: DMD1V7I)

Drug Name

Celgosivir

Synonyms

BuCast; MDL 28574; B-CAST; MBI-3253; MDL 28,574; MDL 28,574A; MDL-28574; MX-3253; VIR-222; Butanoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester; [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate; (1S,6S,7S,8R,8aR)-Octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate;6-O-Butanoylcastanospermine

Indication

Disease Entry	ICD 11	Status	REF
Dengue fever	1D2Z	Phase 1/2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

259.3

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H21NO5
IUPAC Name: [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate
Canonical SMILES: CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
InChI: InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
InChIKey: HTJGLYIJVSDQAE-VWNXEWBOSA-N

Cross-matching ID

PubChem CID: 60734
CAS Number: 121104-96-9
DrugBank ID: DB06580
TTD ID: D08CDE

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Dengue fever

ICD Disease Classification

1D2Z

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003977)
2	Celgosivir, an alpha-glucosidase I inhibitor for the potential treatment of HCV infection.Curr Opin Investig Drugs.2009 Aug;10(8):860-70.