(3-(2-(1H-indol-3-yl)vinyl)-5-bromobenzofuran-2-yl)(4-bromophenyl)methanone

ID: ALA4466572

PubChem CID: 155532013

Max Phase: Preclinical

Molecular Formula: C25H15Br2NO2

Molecular Weight: 521.21

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Br)cc1)c1oc2ccc(Br)cc2c1/C=C/c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C25H15Br2NO2/c26-17-8-5-15(6-9-17)24(29)25-20(21-13-18(27)10-12-23(21)30-25)11-7-16-14-28-22-4-2-1-3-19(16)22/h1-14,28H/b11-7+

Standard InChI Key:  NWRWQIOAVQJBHE-YRNVUSSQSA-N

Molfile:  

 
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   34.7918  -10.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5779  -12.5485    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   36.4256   -8.8596    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4466572

    ---

Associated Targets(non-human)

Proteus vulgaris (5823 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus spizizenii (1898 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 521.21Molecular Weight (Monoisotopic): 518.9470AlogP: 7.84#Rotatable Bonds: 4
Polar Surface Area: 46.00Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 7.49CX LogD: 7.49
Aromatic Rings: 5Heavy Atoms: 30QED Weighted: 0.25Np Likeness Score: -0.20

References

1. Xu Z, Zhao S, Lv Z, Feng L, Wang Y, Zhang F, Bai L, Deng J..  (2019)  Benzofuran derivatives and their anti-tubercular, anti-bacterial activities.,  162  [PMID:30448416] [10.1016/j.ejmech.2018.11.025]

Source