3,3'-(phenylmethylene)bis(4-hydroxy-2H-chromen-2-one)

ID: ALA238297

Chembl Id: CHEMBL238297

Max Phase: Preclinical

Molecular Formula: C25H16O6

Molecular Weight: 412.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O

Standard InChI:  InChI=1S/C25H16O6/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19,26-27H

Standard InChI Key:  GGWIGGMSOWGWLR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA238297

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Associated Targets(non-human)

pol Human immunodeficiency virus type 1 integrase (9041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 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
Salmonella enterica (1497 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus pyogenes (16140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania donovani (89745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 protease (9113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 412.40Molecular Weight (Monoisotopic): 412.0947AlogP: 4.49#Rotatable Bonds: 3
Polar Surface Area: 100.88Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.98CX Basic pKa: CX LogP: 3.36CX LogD: -0.60
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.42Np Likeness Score: 0.12

References

1. Jain SV, Sonawane LV, Patil RR, Bari SB.  (2012)  Pharmacophore modeling of some novel indole -diketo acid and coumarin-based derivatives as HIV integrase inhibitors,  21  (2): [10.1007/s00044-010-9520-1]
2. Bhattacharjee D, Sheet SK, Khatua S, Biswas K, Joshi S, Myrboh B..  (2018)  A reusable magnetic nickel nanoparticle based catalyst for the aqueous synthesis of diverse heterocycles and their evaluation as potential anti-bacterial agent.,  26  (18): [PMID:30177493] [10.1016/j.bmc.2018.08.033]
3. Bekhit AA, El-Agroudy E, Helmy A, Ibrahim TM, Shavandi A, Bekhit AEA..  (2018)  Leishmania treatment and prevention: Natural and synthesized drugs.,  160  [PMID:30342363] [10.1016/j.ejmech.2018.10.022]
4. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]
5. Hassan MZ, Osman H, Ali MA, Ahsan MJ..  (2016)  Therapeutic potential of coumarins as antiviral agents.,  123  [PMID:27484512] [10.1016/j.ejmech.2016.07.056]

Source