[14C]-Ethanone, 2-bromo-1-(3,3-dinitro-1-azetidinyl)

ID: ALA3526802

Cas Number: 925206-65-1

PubChem CID: 15950826

Product Number: B426945, Order Now?

Max Phase: Phase

Molecular Formula: C5H6BrN3O5

Molecular Weight: 268.02

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This product is currently unavailable

Names and Identifiers

Canonical SMILES: O=C(CBr)N1CC([N+](=O)[O-])([N+](=O)[O-])C1

Standard InChI: InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2

Standard InChI Key: JODKFOVZURLVTG-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.9583  -13.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583  -13.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742  -12.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416  -14.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582  -13.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624  -12.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873  -13.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873  -12.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225  -14.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441  -14.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706  -11.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675  -12.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571  -11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508  -11.4460    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  5  4  1  0
  1  5  1  0
  6  5  1  0
  5  7  1  0
  7  8  1  0
  8  6  1  0
  4  9  2  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
M  CHG  4   1   1   3  -1   4   1  10  -1
M  END

Associated Targets(Human)

Whole blood (398 Activities)

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: Yes	Availability: No	Prodrug: No

Molecular Weight: 268.02	Molecular Weight (Monoisotopic): 266.9491	AlogP: -0.53	#Rotatable Bonds: 3
Polar Surface Area: 106.59	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 0.24	CX LogD: 0.24
Aromatic Rings: ┄	Heavy Atoms: 14	QED Weighted: 0.30	Np Likeness Score: -0.45

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2. Scicinski J, Oronsky B, Taylor M, Luo G, Musick T, Marini J, Adams CM, Fitch WL.. (2012) Preclinical evaluation of the metabolism and disposition of RRx-001, a novel investigative anticancer agent., 40 (9): [PMID:22699395] [10.1124/dmd.112.046755]
3. Unpublished dataset,
4. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek. (2020) Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection, [10.21203/rs.3.rs-23951/v1]
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[14C]-Ethanone, 2-bromo-1-(3,3-dinitro-1-azetidinyl)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source