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Imibenconazole

ID: ALA3218922

Cas Number: 86598-92-7

PubChem CID: 93483

Max Phase: Preclinical

Molecular Formula: C17H13Cl3N4S

Molecular Weight: 411.75

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1ccc(CS/C(Cn2cncn2)=N\c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17-

Standard InChI Key:  AGKSTYPVMZODRV-QJOMJCCJSA-N

Molfile:  

     RDKit          2D

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    4.7818   -2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955   -4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -1.7004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -5.4191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -6.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -6.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -6.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -6.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -5.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -5.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -5.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -6.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -6.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -6.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344   -6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -5.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -7.4851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3523   -5.0096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
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 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  2  0
 23 18  1  0
 19 24  1  0
 21 25  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3218922

    Imibenconazole

Associated Targets(non-human)

Rora Nuclear receptor ROR-alpha (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 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

Biocomponents

Calculated Properties

Molecular Weight: 411.75Molecular Weight (Monoisotopic): 409.9927AlogP: 5.90#Rotatable Bonds: 5
Polar Surface Area: 43.07Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.30CX LogP: 5.69CX LogD: 5.69
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.39Np Likeness Score: -1.71

References

1. Kamenecka TM, Lyda B, Chang MR, Griffin PR.  (2013)  Synthetic modulators of the retinoic acid receptor-related orphan receptors,  (5): [10.1039/C3MD00005B]

Source