3-BrB-PP1 (CHEBI:194136)

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ChEBI Name	3-BrB-PP1

ChEBI ID	CHEBI:194136

Definition	A member of the class of pyrazolopyrimidines that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 3-bromobenzyl substituents at positions 1 and 3 respectively. It is an ATP-competitive inhibitor of CDPK1 and AKT kinase.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C16H18BrN5

Net Charge

Average Mass

360.259

Monoisotopic Mass

359.07456

InChI

InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)

InChIKey

FTICVONBLRGQJW-UHFFFAOYSA-N

SMILES

CC(C)(C)N1N=C(CC2=CC=CC(Br)=C2)C2=C(N)N=CN=C12

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine. EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).

Application(s):	antiparasitic agent A substance used to treat or prevent parasitic infections.

ChEBI Ontology
Outgoing	3-BrB-PP1 (CHEBI:194136) has role antiparasitic agent (CHEBI:35442) 3-BrB-PP1 (CHEBI:194136) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617) 3-BrB-PP1 (CHEBI:194136) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925) 3-BrB-PP1 (CHEBI:194136) is a aromatic amine (CHEBI:33860) 3-BrB-PP1 (CHEBI:194136) is a bromobenzenes (CHEBI:37149) 3-BrB-PP1 (CHEBI:194136) is a pyrazolopyrimidine (CHEBI:38669)

IUPAC Name

3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Synonyms	Sources
1-tert-butyl-3-(3-bromobenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine	ChEBI
3-[(3-bromophenyl)methyl]-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	IUPAC
3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine	PDBeChem
3-[(3-bromophenyl)methyl]-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine	ChEBI
3BrB-PP1	ChEBI
4-amino-1-tert-butyl-3-(3-bromobenzyl)pyrazolo[3,4-d]pyrimidine	ChEBI

Registry Number	Type	Source
956025-99-3	CAS Registry Number	ChEBI

Last Modified

24 November 2022