(2S,3S,4R,5S)-2-(Aminomethyl)piperidine-3,4,5-triol

ID: ALA4175482

Chembl Id: CHEMBL4175482

PubChem CID: 145952611

Max Phase: Preclinical

Molecular Formula: C6H14N2O3

Molecular Weight: 162.19

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6+/m0/s1

Standard InChI Key:  BZJDIVJXNTYEOB-OMMKOOBNSA-N

Alternative Forms

  1. Parent:

    ALA4175482

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Associated Targets(Human)

GLA Tclin Alpha-galactosidase A (5444 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Tchem Beta-galactosidase (339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAN2B1 Tchem Lysosomal alpha-mannosidase (172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Alpha-glucosidase (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-galactosidase (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 162.19Molecular Weight (Monoisotopic): 162.1004AlogP: -3.00#Rotatable Bonds: 1
Polar Surface Area: 98.74Molecular Species: BASEHBA: 5HBD: 5
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.92CX Basic pKa: 8.83CX LogP: -2.99CX LogD: -4.45
Aromatic Rings: 0Heavy Atoms: 11QED Weighted: 0.28Np Likeness Score: 1.89

References

1. Li HY, Lee JD, Chen CW, Sun YC, Cheng WC..  (2018)  Synthesis of (3S,4S,5S)-trihydroxylpiperidine derivatives as enzyme stabilizers to improve therapeutic enzyme activity in Fabry patient cell lines.,  144  [PMID:29289886] [10.1016/j.ejmech.2017.12.036]

Source