BKM120 (CHEBI:71954)

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ChEBI Name	BKM120

ChEBI ID	CHEBI:71954

Definition	An aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties.

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

Submitter	Bijay

Supplier Information

Download	Molfile XML SDF

Formula

C18H21F3N6O2

Net Charge

Average Mass

410.39350

Monoisotopic Mass

410.16781

InChI

InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

InChIKey

CWHUFRVAEUJCEF-UHFFFAOYSA-N

SMILES

Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F

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 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	BKM120 (CHEBI:71954) has role antineoplastic agent (CHEBI:35610) BKM120 (CHEBI:71954) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914) BKM120 (CHEBI:71954) is a aminopyridine (CHEBI:38207) BKM120 (CHEBI:71954) is a aminopyrimidine (CHEBI:38338) BKM120 (CHEBI:71954) is a morpholines (CHEBI:38785) BKM120 (CHEBI:71954) is a organofluorine compound (CHEBI:37143)

IUPAC Name

5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

Last Modified

15 July 2016