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Benzofuran

ID: ALA363614

Cas Number: 1571080-49-3

PubChem CID: 9223

Product Number: W12298, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H6O

Molecular Weight: 118.13

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Synonyms: Benzofuran | BENZOFURAN|2,3-Benzofuran|271-89-6|Coumarone|1-Benzofuran|Benzo[b]furan|Cumarone|Benzofurfuran|Coumaron|Benzo(b)furan|1-Oxindene|1-Oxidene|NCI-C56166|benzo[b]furane|Benzofuran-d4|Benzofuran (1mg/mL In Dichloromethane)|CHEMBL363614|DTXSID6020141|CHEBI:35260|1571080-49-3|NSC-1255|MFCD00005847|LK6946W774|NCGC00091088-05|BZF|Benzofuran (IUPAC)|Cumaron|CCRIS 2384|HSDB 4173|NSC 1255|EINECS 205-982-6|bezofuran|BRN 0107704|AI3-17613|UNII-LK6946W774|1-Oxaindene|1-Benzofuran #|BENZOFURAN [MI]Show More

Canonical SMILES:  c1ccc2occc2c1

Standard InChI:  InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

Standard InChI Key:  IANQTJSKSUMEQM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9 10  0  0  0  0  0  0  0  0999 V2000
   -0.9558   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  9  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
M  END

Alternative Forms

  1. Parent:

    ALA363614

    BENZOFURAN

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

E Lysozyme (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatitis C virus (23859 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

Calculated Properties

Molecular Weight: 118.13Molecular Weight (Monoisotopic): 118.0419AlogP: 2.43#Rotatable Bonds:
Polar Surface Area: 13.14Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.13CX LogD: 2.13
Aromatic Rings: 2Heavy Atoms: 9QED Weighted: 0.52Np Likeness Score: 0.39

References

1. Graves AP, Brenk R, Shoichet BK..  (2005)  Decoys for docking.,  48  (11): [PMID:15916423] [10.1021/jm0491187]
2. Nyanguile O, Pauwels F, Van den Broeck W, Boutton CW, Quirynen L, Ivens T, van der Helm L, Vandercruyssen G, Mostmans W, Delouvroy F, Dehertogh P, Cummings MD, Bonfanti JF, Simmen KA, Raboisson P..  (2008)  1,5-benzodiazepines, a novel class of hepatitis C virus polymerase nonnucleoside inhibitors.,  52  (12): [PMID:18852280] [10.1128/aac.00669-08]
3. PubChem BioAssay data set, 
4. PubChem BioAssay data set, 
5. PubChem BioAssay data set, 
6. PubChem BioAssay data set, 
7. Unpublished dataset, 
8. PubChem BioAssay data set,