Bromo-ethane

ID: ALA156378

Chembl Id: CHEMBL156378

Cas Number: 23705-69-3

PubChem CID: 6332

Product Number: W10674

Max Phase: Preclinical

Molecular Formula: C2H5Br

Molecular Weight: 108.97

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Bromo-Ethane | Bromoethane | Ethyl Bromide | Ethylbromidium | Bromoethane|74-96-4|ETHYL BROMIDE|Ethane, bromo-|1-Bromoethane|Monobromoethane|Bromic ether|Hydrobromic ether|Bromure d'ethyle|Etylu bromek|ethylbromide|Halon 2001|Bromo-ethane|NCI-C55481|NSC 8824|CCRIS 2504|HSDB 532|C2H5Br|Bromoethane (ethyl bromide)|BROMOETHANE-1,2,2-D3|EINECS 200-825-8|UNII-LI8384T9PH|NCI-554813|LI8384T9PH|DTXSID6020199|AI3-04462|NSC-8824|DTXCID60199|CHEBI:47232|EC 200-825-8|Ethane-1,1,1-d3, 2-bromo-|23705-69-3|BROShow More

Canonical SMILES:  CCBr

Standard InChI:  InChI=1S/C2H5Br/c1-2-3/h2H2,1H3

Standard InChI Key:  RDHPKYGYEGBMSE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA156378

    BROMOETHANE

Associated Targets(Human)

Lymphoblastoid cell (5959 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP1 Tclin DNA topoisomerase I (7553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Tequatrovirus T4 (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNA (1199 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycolicibacterium smegmatis (8003 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: 108.97Molecular Weight (Monoisotopic): 107.9575AlogP: 1.40#Rotatable Bonds:
Polar Surface Area: 0.00Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.38CX LogD: 1.38
Aromatic Rings: Heavy Atoms: 3QED Weighted: 0.41Np Likeness Score: -0.13

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]
2. Lee M, Rhodes AL, Wyatt MD, D'Incalci M, Forrow S, Hartley JA..  (1993)  In vitro cytotoxicity of GC sequence directed alkylating agents related to distamycin.,  36  (7): [PMID:8464041] [10.1021/jm00059a011]
3. Ohara K, Smietana M, Restouin A, Mollard S, Borg JP, Collette Y, Vasseur JJ..  (2007)  Amine-guanidine switch: a promising approach to improve DNA binding and antiproliferative activities.,  50  (26): [PMID:18052116] [10.1021/jm701207m]
4. Robertson GT, Bonventre EJ, Doyle TB, Du Q, Duncan L, Morris TW, Roche ED, Yan D, Lynch AS..  (2008)  In vitro evaluation of CBR-2092, a novel rifamycin-quinolone hybrid antibiotic: studies of the mode of action in Staphylococcus aureus.,  52  (7): [PMID:18443108] [10.1128/aac.01649-07]
5. PubChem BioAssay data set, 
6. Wehmeier C, Schuster S, Fähnrich E, Kern WV, Bohnert JA..  (2009)  Site-directed mutagenesis reveals amino acid residues in the Escherichia coli RND efflux pump AcrB that confer macrolide resistance.,  53  (1): [PMID:18936189] [10.1128/aac.00921-08]
7. Srinivasan VB, Rajamohan G, Gebreyes WA..  (2009)  Role of AbeS, a novel efflux pump of the SMR family of transporters, in resistance to antimicrobial agents in Acinetobacter baumannii.,  53  (12): [PMID:19770280] [10.1128/aac.00748-09]
8. Gröblacher B, Kunert O, Bucar F..  (2012)  Compounds of Alpinia katsumadai as potential efflux inhibitors in Mycobacterium smegmatis.,  20  (8): [PMID:22459211] [10.1016/j.bmc.2012.02.039]
9. Masurier N, Debiton E, Jacquemet A, Bussière A, Chezal JM, Ollivier A, Tétégan D, Andaloussi M, Galmier MJ, Lacroix J, Canitrot D, Teulade JC, Gaudreault RC, Chavignon O, Moreau E..  (2012)  Imidazonaphthyridine systems (part 2): Functionalization of the phenyl ring linked to the pyridine pharmacophore and its replacement by a pyridinone ring produces intriguing differences in cytocidal activity.,  52  [PMID:22503207] [10.1016/j.ejmech.2012.03.011]
10. PubChem BioAssay data set, 
11. Preet R, Chakraborty B, Siddharth S, Mohapatra P, Das D, Satapathy SR, Das S, Maiti NC, Maulik PR, Kundu CN, Chowdhury C..  (2014)  Synthesis and biological evaluation of andrographolide analogues as anti-cancer agents.,  85  [PMID:25078313] [10.1016/j.ejmech.2014.07.088]