Details of the Drug

General Information of Drug (ID: DM39C47)

Drug Name

N-Octyl-beta-valienamine

Synonyms

(1s,2s,3r,6r)-4-(Hydroxymethyl)-6-(Octylamino)cyclohex-4-Ene-1,2,3-Triol; CHEMBL1922580; N-Octylvalienamine; CHEMBL1234952; SCHEMBL21067585; BDBM50358322; DB08321; Q27097540; OEV

Indication

Disease Entry	ICD 11	Status	REF
Gaucher disease	5C56.0Y	Preclinical	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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,3R,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-KBXIAJHMSA-N

Cross-matching ID

PubChem CID: 9817381
DrugBank ID: DB08321
TTD ID: DPUF69

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucosylceramidase (GBA)	TT1B5PU	GLCM_HUMAN	Inhibitor	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.