(2S,3R,4R,5S)-2-(hydroxymethyl)-2-undecylpiperidine-3,4,5-triol hydrochloride

ID: ALA4875856

Chembl Id: CHEMBL4875856

PubChem CID: 164627673

Max Phase: Preclinical

Molecular Formula: C17H36ClNO4

Molecular Weight: 317.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl

Standard InChI:  InChI=1S/C17H35NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-17(13-19)16(22)15(21)14(20)12-18-17;/h14-16,18-22H,2-13H2,1H3;1H/t14-,15+,16-,17-;/m0./s1

Standard InChI Key:  UECRVJSYFGBEMU-ZSXFUQLHSA-N

Associated Targets(non-human)

Si Sucrase-isomaltase (908 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-galactosidase (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-mannosidase (234 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FUCA1 Alpha-L-fucosidase 1 (358 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
uidA Beta-glucuronidase (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 317.47Molecular Weight (Monoisotopic): 317.2566AlogP: 1.32#Rotatable Bonds: 11
Polar Surface Area: 92.95Molecular Species: NEUTRALHBA: 5HBD: 5
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 12.84CX Basic pKa: 8.36CX LogP: 1.92CX LogD: 0.92
Aromatic Rings: Heavy Atoms: 22QED Weighted: 0.37Np Likeness Score: 1.20

References

1. Lu TT, Shimadate Y, Cheng B, Kanekiyo U, Kato A, Wang JZ, Li YX, Jia YM, Fleet GWJ, Yu CY..  (2021)  Synthesis and glycosidase inhibition of 5-C-alkyl-DNJ and 5-C-alkyl-l-ido-DNJ derivatives.,  224  [PMID:34340042] [10.1016/j.ejmech.2021.113716]

Source