1,2,4-tribromo-3-(2,5-dibromo-3,4-dimethoxybenzyl)-5,6-dimethoxybenzene

ID: ALA2042368

PubChem CID: 70692438

Max Phase: Preclinical

Molecular Formula: C17H15Br5O4

Molecular Weight: 682.82

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC

Standard InChI:  InChI=1S/C17H15Br5O4/c1-23-14-9(18)6-7(10(19)15(14)24-2)5-8-11(20)13(22)17(26-4)16(25-3)12(8)21/h6H,5H2,1-4H3

Standard InChI Key:  RBBCOIXYLPMIEQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.4747   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -3.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -3.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -4.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   -3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -2.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -1.7965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.6220    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -4.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -5.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -5.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   -4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -2.5955    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -5.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -4.2726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -4.6708    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  1  0
  4 25  1  0
  1  2  2  0
  9 26  1  0
M  END

Associated Targets(Human)

CA6 Tclin Carbonic anhydrase VI (993 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA4 Tclin Carbonic anhydrase IV (2163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA2 Tclin Carbonic anhydrase II (17698 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CA1 Tclin Carbonic anhydrase I (13240 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: 682.82Molecular Weight (Monoisotopic): 677.6887AlogP: 7.12#Rotatable Bonds: 6
Polar Surface Area: 36.92Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 7.28CX LogD: 7.28
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.30Np Likeness Score: 0.58

References

1. Balaydın HT, Şentürk M, Göksu S, Menzek A..  (2012)  Synthesis and carbonic anhydrase inhibitory properties of novel bromophenols and their derivatives including natural products: vidalol B.,  54  [PMID:22687439] [10.1016/j.ejmech.2012.05.025]

Source