ID: ALA2288399

Max Phase: Preclinical

Molecular Formula: C18H15FO4

Molecular Weight: 314.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc2c(c(OC)c1C)C(=O)/C(=C/c1ccc(F)cc1)O2

Standard InChI:  InChI=1S/C18H15FO4/c1-10-13(21-2)9-14-16(18(10)22-3)17(20)15(23-14)8-11-4-6-12(19)7-5-11/h4-9H,1-3H3/b15-8-

Standard InChI Key:  RXCAOOYCMVLCPD-NVNXTCNLSA-N

Associated Targets(non-human)

Brassica rapa subsp. oleifera 1696 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Echinochloa crus-galli 3685 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: 314.31Molecular Weight (Monoisotopic): 314.0954AlogP: 3.77#Rotatable Bonds: 3
Polar Surface Area: 44.76Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.54CX LogD: 3.54
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.81Np Likeness Score: 0.06

References

1. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH..  (2012)  Synthesis and herbicidal potential of substituted aurones.,  68  (11): [PMID:22718431] [10.1002/ps.3339]

Source