Details of the Drug

General Information of Drug (ID: DM857X2)

Drug Name
benzyl bromide
Synonyms
BENZYL BROMIDE; 100-39-0; (Bromomethyl)benzene; alpha-Bromotoluene; Bromophenylmethane; Benzene, (bromomethyl)-; Benzene, bromomethyl-; Phenylmethyl bromide; 1-Bromotoluene; benzylbromide; Cyclite; bromomethylbenzene; A-BROMOTOLUENE; Toluene, alpha-bromo-; BnBr; NSC 8041; UNII-XR75BS721D; HSDB 369; .alpha.-Bromotoluene; .omega.-Bromotoluene; CCRIS 5980; EINECS 249-248-3; EINECS 202-847-3; UN1737; Toluene, .alpha.-bromo-; ALPHA-BROMOPHENYLMETHANE; AI3-15300; XR75BS721D; CHEMBL1085946; CHEBI:59858; AGEZXYOZHKGVCM-UHFFFAOYSA-N
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 171.03
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C7H7Br
IUPAC Name
bromomethylbenzene
Canonical SMILES
C1=CC=C(C=C1)CBr
InChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7498
ChEBI ID
CHEMBL59858
CAS Number
100-39-0
TTD ID
D0K6RG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [3]
Phorbol-12-myristate-13-acetate-induced protein 1 (PMAIP1) OTXEE550 APR_HUMAN Gene/Protein Processing [3]
Tumor necrosis factor-inducible gene 6 protein (TNFAIP6) OT1SLUZH TSG6_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6294).
2 Transient receptor potential ankyrin 1 antagonists block the noxious effects of toxic industrial isocyanates and tear gases. FASEB J. 2009 Apr;23(4):1102-14.
3 Prediction of the contact sensitizing potential of chemicals using analysis of gene expression changes in human THP-1 monocytes. Toxicol Lett. 2010 Nov 10;199(1):51-9.