Details of the Drug

General Information of Drug (ID: DM68HNR)

Drug Name
W-201259
Synonyms
A-D-Mannopyranosyl-D-mannose; Mannobiose; BDH pure salt; GUBGYTABKSRVRQ-KWCWEWCRSA-N; SCHEMBL162205; beta-1,4-Mannobiose; 14417-51-7; 15548-43-3; 4-O-; 4-O-(b-D-Mannopyranosyl)-D-mannose; 4-O-(beta-D-Mannopyranosyl)-D-mannose; 4-O-beta-D-Mannopyranosyl-D-mannopyranose; C20861; CHEBI:25164; D-Mannopyranose, 4-O-beta-D-mannopyranosyl-; Mannopyranose, 4-O-beta-D-mannopyranosyl-; Mannopyranose, 4-O-beta-D-mannopyranosyl-, D-; O-MBI; beta-D-mannopyranosyl-(1->4)-D-mannopyranose; beta-D-mannopyranosyl-(1->4)-D-mannose
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 342.3
Logarithm of the Partition Coefficient (xlogp) -4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C12H22O11
IUPAC Name
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
InChI
GUBGYTABKSRVRQ-KWCWEWCRSA-N
InChIKey
1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1
Cross-matching ID
PubChem CID
152109
ChEBI ID
CHEBI:25164
CAS Number
15548-43-3
INTEDE ID
DR2222

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-mannosidase (manB)
Main DME 		DE12T80 I8XYI3_9BACE Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure and function of Bs164 beta-mannosidase from Bacteroides salyersiae the founding member of glycoside hydrolase family GH164. J Biol Chem. 2020 Mar 27;295(13):4316-4326.