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]
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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,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
TTD ID: DBJ5Z0

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]

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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.