ID: ALA39670

Max Phase: Preclinical

Molecular Formula: C9H12O6

Molecular Weight: 216.19

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC1(C)OC[C@@H]([C@H]2OC(O)=C(O)C2=O)O1

Standard InChI:  InChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,7,11-12H,3H2,1-2H3/t4-,7+/m0/s1

Standard InChI Key:  KLQRPFQLSOJOQI-MHTLYPKNSA-N

Associated Targets(non-human)

Amy2 Pancreatic alpha-amylase (15 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: 216.19Molecular Weight (Monoisotopic): 216.0634AlogP: 0.39#Rotatable Bonds: 1
Polar Surface Area: 85.22Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.08CX Basic pKa: CX LogP: 0.44CX LogD: -1.72
Aromatic Rings: 0Heavy Atoms: 15QED Weighted: 0.66Np Likeness Score: 1.47

References

1. Gerrard JA, Prince MJ, Abell AD..  (2000)  Kinetic characterisation of ene-diol-based inhibitors of alpha-amylase.,  10  (14): [PMID:10915054] [10.1016/s0960-894x(00)00288-2]

Source