Details of the Drug

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
UNII
J5344DZ89S
DrugBank ID
DB03092
TTD ID
D0P8YV
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.