7-(4-Chloro-2-hydroxyphenoxy)-4-ethyl-2H-chromen-2-one

ID: ALA2426549

Chembl Id: CHEMBL2426549

PubChem CID: 73347724

Max Phase: Preclinical

Molecular Formula: C17H13ClO4

Molecular Weight: 316.74

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12

Standard InChI:  InChI=1S/C17H13ClO4/c1-2-10-7-17(20)22-16-9-12(4-5-13(10)16)21-15-6-3-11(18)8-14(15)19/h3-9,19H,2H2,1H3

Standard InChI Key:  DLJFLRQDOOKMOE-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

fabZ Fatty acid synthase (82 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
3-oxoacyl-(Acyl-carrier protein) reductase (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L6 (7924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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

Calculated Properties

Molecular Weight: 316.74Molecular Weight (Monoisotopic): 316.0502AlogP: 4.51#Rotatable Bonds: 3
Polar Surface Area: 59.67Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.70CX Basic pKa: CX LogP: 4.33CX LogD: 4.15
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.72Np Likeness Score: -0.13

References

1. Belluti F, Perozzo R, Lauciello L, Colizzi F, Kostrewa D, Bisi A, Gobbi S, Rampa A, Bolognesi ML, Recanatini M, Brun R, Scapozza L, Cavalli A..  (2013)  Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI).,  56  (19): [PMID:24063369] [10.1021/jm400637m]

Source