Details of the Drug

General Information of Drug (ID: DMRWSKX)

Drug Name
Afegostat
Synonyms
Isofagomine; (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL; 169105-89-9; iso-Fagomine; D-Isofagomine; UNII-G23AP190YS; 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE; CHEMBL206468; G23AP190YS; IFM; 5-Hydroxymethyl-3,4-piperidinediol; (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL HYDROCHLORIDE; Afegostat [USAN:INN]; 1oif; Afegostat (USAN/INN); SCHEMBL581577; GTPL7410; 3,4-piperidinediol, 5-(hydroxymethyl)-, (3R,4R,5R)-; DTXSID20168651; 5-Hydroxymethylpiperidine-3,4-diol; ZINC3813668; BDBM50182801; AKOS006348872; DB04545; HY-14829; CS-0003581; D09576; Q21396373; (3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol, 8; Afegostat; isofagomine; (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
Indication
Disease Entry ICD 11 Status REF
Gaucher disease 5C56.0Y Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 147.17
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H13NO3
IUPAC Name
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
Canonical SMILES
C1[C@@H]([C@H]([C@@H](CN1)O)O)CO
InChI
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
InChIKey
QPYJXFZUIJOGNX-HSUXUTPPSA-N
Cross-matching ID
PubChem CID
447607
ChEBI ID
CHEMBL206468
CAS Number
169105-89-9
UNII
G23AP190YS
DrugBank ID
DB04545
TTD ID
D1SWN3
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucosylceramidase (GBA) TT1B5PU GLCM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Lysosomes as a therapeutic target. Nat Rev Drug Discov. 2019 Dec;18(12):923-948.