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]
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
UNII
895VG117HN
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]
Molecular Interaction Atlas (MIA) 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) 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.