Details of the Drug

General Information of Drug (ID: DMTQ2UD)

• Drug Name: N-Octyl-4-epi-beta-valienamine
• Synonyms: CHEMBL1922581; (1s,2s,3s,6r)-4-(Hydroxymethyl)-6-(Octylamino)cyclohex-4-Ene-1,2,3-Triol; CHEMBL1922579; N-Octyl-4-epi-beta-Valienamine; BDBM50358321; Q27463709

Indication

Disease Entry	ICD 11	Status	REF
GM1 gangliosidosis	5C56.00	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 287.39
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C15H29NO4
  IUPAC Name: (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
  Canonical SMILES: CCCCCCCCN[C@@H]1C=C([C@@H]([C@@H]([C@H]1O)O)O)CO
  InChI: InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13+,14+,15+/m1/s1
  InChIKey: UPZUHYMBTUUPML-QPSCCSFWSA-N
• Cross-matching ID:
  PubChem CID: 10039700
  ChEBI ID: CHEMBL1922581
  TTD ID: DBJ5Z0
• 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
Beta-galactosidase (GLB1)	TTNGJPH	BGAL_HUMAN	Inhibitor	[2]

References

• [1] Lysosomes as a therapeutic target. Nat Rev Drug Discov. 2019 Dec;18(12):923-948.
• [2] Chemical modification of the beta-glucocerebrosidase inhibitor N-octyl-beta-valienamine: synthesis and biological evaluation of 4-epimeric and 4-O-(beta-D-galactopyranosyl) derivatives. Bioorg Med Chem. 2002 Jun;10(6):1967-72.