ID: ALA383312

Max Phase: Preclinical

Molecular Formula: C8H17NO3

Molecular Weight: 175.23

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)N1

Standard InChI:  InChI=1S/C8H17NO3/c1-2-5-3-7(11)8(12)6(4-10)9-5/h5-12H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1

Standard InChI Key:  QWEWPBRDYZVGBR-XUTVFYLZSA-N

Associated Targets(non-human)

Beta-glucosidase 120 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-galactosidase 39 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-galactosidase 64 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alpha-mannosidase 188 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Properties

Molecular Weight: 175.23Molecular Weight (Monoisotopic): 175.1208AlogP: -1.16#Rotatable Bonds: 2
Polar Surface Area: 72.72Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.43CX Basic pKa: 8.88CX LogP: -1.26CX LogD: -2.74
Aromatic Rings: 0Heavy Atoms: 12QED Weighted: 0.43Np Likeness Score: 2.73

References

1. Pearson MS, Saad RO, Dintinger T, Amri H, Mathé-Allainmat M, Lebreton J..  (2006)  Flexible synthesis and biological evaluation of novel 5-deoxyadenophorine analogues.,  16  (12): [PMID:16603357] [10.1016/j.bmcl.2006.03.035]

Source