TAK-733 (CHEBI:231366)

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ChEBI Name	TAK-733

ChEBI ID	CHEBI:231366

Definition	A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione substituted by (2R)-2,3-dihydroxypropyl, (2-fluoro-4-iodophenyl)amino, fluoro, and methyl groups at positions 3, 5, 6, and 8, respectively. It is a non-ATP competitive allosteric inhibitor of MEK1/2.

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

Submitter	Delphine Zhou

Supplier Information

Download	Molfile XML SDF

Formula

C17H15F2IN4O4

Net Charge

Average Mass

504.232

Monoisotopic Mass

504.01061

InChI

InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

InChIKey

RCLQNICOARASSR-SECBINFHSA-N

SMILES

CN1C(=O)C(F)=C(NC2=C(F)C=C(I)C=C2)C2=C1N=CN(C[C@@H](O)CO)C2=O

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):	apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of mitogen-activated protein kinase (EC 2.7.11.24).

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. anti-inflammatory agent Any compound that has anti-inflammatory effects.

ChEBI Ontology
Outgoing	TAK-733 (CHEBI:231366) has role anti-inflammatory agent (CHEBI:67079) TAK-733 (CHEBI:231366) has role antineoplastic agent (CHEBI:35610) TAK-733 (CHEBI:231366) has role apoptosis inducer (CHEBI:68495) TAK-733 (CHEBI:231366) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091) TAK-733 (CHEBI:231366) is a diol (CHEBI:23824) TAK-733 (CHEBI:231366) is a monofluorobenzenes (CHEBI:83575) TAK-733 (CHEBI:231366) is a organoiodine compound (CHEBI:37142) TAK-733 (CHEBI:231366) is a primary alcohol (CHEBI:15734) TAK-733 (CHEBI:231366) is a pyridopyrimidine (CHEBI:38932) TAK-733 (CHEBI:231366) is a secondary alcohol (CHEBI:35681) TAK-733 (CHEBI:231366) is a secondary amino compound (CHEBI:50995) TAK-733 (CHEBI:231366) is a substituted aniline (CHEBI:48975)

IUPAC Name

3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

Synonyms	Sources
(R)-3-(2,3-dihydroxypropyl)-6-fluoro-5-(2-fluoro-4-iodophenylamino)-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione	ChEBI
3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodo-phenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione	PDBeChem
TAK 733	SUBMITTER
TAK733	SUBMITTER

Registry Number	Type	Source
1035555-63-5	CAS Registry Number	DrugBank

Last Modified

13 May 2024