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N-(3,5-bis(trifluoromethyl)phenyl)-3-bromo-2-methylpropanamide

ID: ALA5266726

Max Phase: Preclinical

Molecular Formula: C12H10BrF6NO

Molecular Weight: 378.11

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(CBr)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C12H10BrF6NO/c1-6(5-13)10(21)20-9-3-7(11(14,15)16)2-8(4-9)12(17,18)19/h2-4,6H,5H2,1H3,(H,20,21)

Standard InChI Key:  JAGGFYWTBPBXSC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   16.2886  -26.4756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7050  -25.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8801  -25.7588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8641  -24.0016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806  -23.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4556  -23.2848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9956  -23.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9945  -24.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7090  -24.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4252  -24.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4222  -23.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7072  -23.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811  -22.4648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4229  -26.1786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1349  -23.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8506  -23.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5633  -23.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5601  -22.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8537  -24.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2790  -23.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2728  -22.0379    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  7  5  1  0
  9  2  1  0
  5 13  1  0
  2 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 17 20  1  0
 18 21  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5266726

    ---

Associated Targets(Human)

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MELK Tchem Maternal embryonic leucine zipper kinase (3491 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 378.11Molecular Weight (Monoisotopic): 376.9850AlogP: 4.69#Rotatable Bonds: 3
Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.53CX Basic pKa: CX LogP: 4.47CX LogD: 4.47
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.60Np Likeness Score: -1.06

References

1. Petri L, Egyed A, Bajusz D, Imre T, Hetényi A, Martinek T, Ábrányi-Balogh P, Keserű GM..  (2020)  An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases.,  207  [PMID:32971426] [10.1016/j.ejmech.2020.112836]

Source