General Information of Drug (ID: DMZHVRW)

Drug Name
5-Hydroxymethyl-Chonduritol
Synonyms Valienol; 5-HYDROXYMETHYL-CHONDURITOL; (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol; 111136-25-5; AC1NRBPE; CHEMBL1233349; DTXSID50415342
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): 1 Molecular Weight (mw) 176.17
Logarithm of the Partition Coefficient (xlogp) -2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H12O5
IUPAC Name
(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
Canonical SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO
InChI
InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1
InChIKey
PJPGMULJEYSZBS-VZFHVOOUSA-N
Cross-matching ID
PubChem CID
5288564
CAS Number
111136-25-5
DrugBank ID
DB03092
TTD ID
D0P8YV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pancreatic alpha-amylase (AMY2A) TTCGSZ4 AMYP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.