4-(4-bromophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

ID: ALA2287113

PubChem CID: 76309209

Max Phase: Preclinical

Molecular Formula: C10H10BrN3O2

Molecular Weight: 284.11

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(-c2ccc(Br)cc2)c(=O)n1C

Standard InChI:  InChI=1S/C10H10BrN3O2/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3

Standard InChI Key:  LUEUCEQLAUIXCL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   10.0869   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264   -1.9562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.8616   -1.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3792   -1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -1.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052   -2.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381   -3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294   -0.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -2.8528    0.0000 C   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
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  8  1  0
 12 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
M  END

Associated Targets(non-human)

Protoporphyrinogen IX oxidase (122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Scenedesmus acutus (534 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: 284.11Molecular Weight (Monoisotopic): 282.9956AlogP: 0.64#Rotatable Bonds: 1
Polar Surface Area: 48.93Molecular Species: HBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.83CX LogD: 1.83
Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.77Np Likeness Score: -0.86

References

1. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K.  (1997)  Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines,  22  (4): [10.1584/jpestics.22.303]

Source