3-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-3-(2-oxo-2H-benzo[h]chromen-4-yl)propanoic acid

ID: ALA4165843

Chembl Id: CHEMBL4165843

PubChem CID: 145956111

Max Phase: Preclinical

Molecular Formula: C25H16O7

Molecular Weight: 428.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12

Standard InChI:  InChI=1S/C25H16O7/c26-20(27)11-18(22-23(29)16-7-3-4-8-19(16)31-25(22)30)17-12-21(28)32-24-14-6-2-1-5-13(14)9-10-15(17)24/h1-10,12,18,29H,11H2,(H,26,27)

Standard InChI Key:  WVHBXYIALLQZLS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4165843

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Associated Targets(non-human)

Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus cereus (7522 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Prevotella intermedia (369 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: 428.40Molecular Weight (Monoisotopic): 428.0896AlogP: 4.36#Rotatable Bonds: 4
Polar Surface Area: 117.95Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.82CX Basic pKa: CX LogP: 3.00CX LogD: -2.20
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.32Np Likeness Score: 0.51

References

1. Chougala BM, Samundeeswari S, Holiyachi M, Naik NS, Shastri LA, Dodamani S, Jalalpure S, Dixit SR, Joshi SD, Sunagar VA..  (2018)  Green, unexpected synthesis of bis-coumarin derivatives as potent anti-bacterial and anti-inflammatory agents.,  143  [PMID:29133055] [10.1016/j.ejmech.2017.10.072]

Source