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ethyl lanosol

ID: ALA463140

Cas Number: 54502-93-1

PubChem CID: 42645057

Max Phase: Preclinical

Molecular Formula: C9H10Br2O3

Molecular Weight: 325.98

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: Ethyl Lanosol | 3,4-Dibromo-5-(ethoxymethyl)benzene-1,2-diol|ethyl lanosol|54502-93-1|CHEMBL463140|DTXSID60655318|3,4-dibromo-5-(ethoxymethyl)-1,2-benzenediol

Canonical SMILES:  CCOCc1cc(O)c(O)c(Br)c1Br

Standard InChI:  InChI=1S/C9H10Br2O3/c1-2-14-4-5-3-6(12)9(13)8(11)7(5)10/h3,12-13H,2,4H2,1H3

Standard InChI Key:  KEOOZBGAPIEERQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.0717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  4  9  1  0
  3 10  1  0
 12  1  1  0
  6 11  1  0
 12 13  1  0
 13 14  1  0
M  END

Alternative Forms

  1. Parent:

    ALA463140

    ETHYL LANOSOL

Associated Targets(Human)

DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRK Tchem Proto-oncogene C-crk (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GRB2 Tchem Growth factor receptor-bound protein 2 (663 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

Biocomponents

Calculated Properties

Molecular Weight: 325.98Molecular Weight (Monoisotopic): 323.8997AlogP: 3.16#Rotatable Bonds: 3
Polar Surface Area: 49.69Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.52CX Basic pKa: CX LogP: 3.14CX LogD: 2.89
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.84Np Likeness Score: 1.09

References

1. Yoo HD, Ketchum SO, France D, Bair K, Gerwick WH..  (2002)  Vidalenolone, a novel phenolic metabolite from the tropical red alga Vidalia sp.,  65  (1): [PMID:11809064] [10.1021/np010319c]
2. Shoeib NA, Bibby MC, Blunden G, Linley PA, Swaine DJ, Wheelhouse RT, Wright CW..  (2004)  In-vitro cytotoxic activities of the major bromophenols of the red alga Polysiphonia lanosa and some novel synthetic isomers.,  67  (9): [PMID:15387639] [10.1021/np0305268]

Source