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4-bromo-3H-imidazole

ID: ALA1232569

Cas Number: 2302-25-2

PubChem CID: 96125

Product Number: B119330, Order Now?

Max Phase: Preclinical

Molecular Formula: C3H3BrN2

Molecular Weight: 146.97

Molecule Type: Small molecule

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Associated Items:

Names and Identifiers

Canonical SMILES:  Brc1c[nH]cn1

Standard InChI:  InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)

Standard InChI Key:  FHZALEJIENDROK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.5977    1.2650    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -0.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  6  1  0
  3  4  1  0
  5  4  1  0
  5  6  2  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

E Lysozyme (95 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 146.97Molecular Weight (Monoisotopic): 145.9480AlogP: 1.17#Rotatable Bonds:
Polar Surface Area: 28.68Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.93CX Basic pKa: 4.88CX LogP: 0.83CX LogD: 0.83
Aromatic Rings: 1Heavy Atoms: 6QED Weighted: 0.59Np Likeness Score: -0.63

References

1. Merski M, Shoichet BK..  (2013)  The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.,  56  (7): [PMID:23473072] [10.1021/jm301823g]

Source