3-(4-Chloro-2-hydroxyphenoxy)-7-hydroxy-4-methyl-2Hchromen-2-one

ID: ALA2426555

Chembl Id: CHEMBL2426555

PubChem CID: 72703245

Max Phase: Preclinical

Molecular Formula: C16H11ClO5

Molecular Weight: 318.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(Oc2ccc(Cl)cc2O)c(=O)oc2cc(O)ccc12

Standard InChI:  InChI=1S/C16H11ClO5/c1-8-11-4-3-10(18)7-14(11)22-16(20)15(8)21-13-5-2-9(17)6-12(13)19/h2-7,18-19H,1H3

Standard InChI Key:  MFRYUVDJQGAJGO-UHFFFAOYSA-N

Associated Targets(non-human)

Plasmodium falciparum (966862 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
fabZ Fatty acid synthase (82 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: 318.71Molecular Weight (Monoisotopic): 318.0295AlogP: 3.96#Rotatable Bonds: 2
Polar Surface Area: 79.90Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.55CX Basic pKa: CX LogP: 3.64CX LogD: 3.40
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.70Np Likeness Score: 0.43

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