ID: ALA88040

Max Phase: Preclinical

Molecular Formula: C12H14O2

Molecular Weight: 190.24

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C1OCCCC1Cc1ccccc1

Standard InChI:  InChI=1S/C12H14O2/c13-12-11(7-4-8-14-12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2

Standard InChI Key:  DXIRQOVFAJNOLL-UHFFFAOYSA-N

Associated Targets(Human)

Beta-chymotrypsin 261 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: 190.24Molecular Weight (Monoisotopic): 190.0994AlogP: 2.18#Rotatable Bonds: 2
Polar Surface Area: 26.30Molecular Species: HBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.72CX LogD: 2.72
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.67Np Likeness Score: 0.79

References

1. Ohba T, Ikeda E, Tsuchiya N, Nishimura K, Takei H.  (1996)  Mechanism-based inactivation of serine proteases by dichlorocyclopropane fused lactone derivatives,  (22): [10.1016/S0960-894X(96)00474-X]

Source