ID: ALA2207398

Max Phase: Preclinical

Molecular Formula: C12H18N2O2

Molecular Weight: 222.29

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1CCNc1ccccc1

Standard InChI:  InChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)6-7-13-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1

Standard InChI Key:  HAOLJUHRPKTQFK-GRYCIOLGSA-N

Associated Targets(Human)

Alpha-mannosidase 2A1 30 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase 30 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

Properties

Molecular Weight: 222.29Molecular Weight (Monoisotopic): 222.1368AlogP: 0.18#Rotatable Bonds: 4
Polar Surface Area: 64.52Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.38CX Basic pKa: 9.80CX LogP: -0.23CX LogD: -2.57
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.59Np Likeness Score: 0.55

References

1. Moorthy NS, Brás NF, Ramos MJ, Fernandes PA..  (2012)  Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis.,  20  (24): [PMID:23151473] [10.1016/j.bmc.2012.10.011]

Source