BROMODIPHENHYDRAMINE


Synonyms	4-bromodiphen hydramine Bromazine Bromodiphenhydramine Deserol Histabromamine Neo-benadryl
Status
Molecule Category	UNKNOWN
UNII	T032BI7727
EPA CompTox	DTXSID6022688


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NUNIWXHYABYXKF-UHFFFAOYSA-N
Smiles	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
InChI	InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H20BrNO
Molecular Weight	334.26
AlogP	4.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity	Reference
Anti-inflammatory activity in Rattus norvegicus Wistar (rat) assessed as inhibition of histamine-induced paw edema at 25 mg/kg, ip administered 30 min prior to formalin challenge measured at 1 hr relative to control	Rattus norvegicus	22.44 %
Anti-inflammatory activity in Rattus norvegicus Wistar (rat) assessed as inhibition of formalin-induced paw edema at 25 mg/kg, ip administered 30 min prior to formalin challenge measured at 1 hr relative to control	Rattus norvegicus	14.28 %

Related Entries

Cross References

Resources	Reference
ChEBI	59177
ChEMBL	CHEMBL1201245
DrugBank	DB01237
DrugCentral	404
FDA SRS	T032BI7727
Human Metabolome Database	HMDB0015367
Guide to Pharmacology	7132
PharmGKB	PA164760854
PubChem	2444
SureChEMBL	SCHEMBL29806

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).