Details of the Drug

General Information of Drug (ID: DM2VQN5)

Drug Name
VALIOLAMINE
Synonyms
Valiolamine; 83465-22-9; Valinolamine; (1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol; Valiolamine hydrate; (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol; CHEMBL222396; AK109366; 4-Amino-3,4-dideoxy-2-C-(hydroxymethyl)-D-epi-inositol hydrate; C7H15NO5; BDBM50241137; D-epi-Inositol, 4-amino-3,4-dideoxy-2-C-(hydroxymethyl)-, hydrate; AC1L5B2J; CHEMBL9216; VDLOJRUTNRJDJO-ZYNSJIGGSA-N; MolPort-005-935-511; ZINC5157081; FCH856530; BDBM50024129; AKOS006287538; API0004565; AC-1555
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 193.2
Logarithm of the Partition Coefficient (xlogp) -3.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C7H15NO5
IUPAC Name
(1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Canonical SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)N
InChI
InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1
InChIKey
VDLOJRUTNRJDJO-ZYNSJIGGSA-N
Cross-matching ID
PubChem CID
174312
ChEBI ID
CHEMBL222396
CAS Number
83465-22-9
TTD ID
D08TQA
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
Lysosomal alpha-glucosidase (GAA) TTLPC70 LYAG_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In vitro inhibition of glycogen-degrading enzymes and glycosidases by six-membered sugar mimics and their evaluation in cell cultures. Bioorg Med Chem. 2008 Aug 1;16(15):7330-6.