ivosidenib (CHEBI:145430)

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CHEBI:145430 - ivosidenib

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ChEBI ID	CHEBI:145430
ChEBI Name	ivosidenib
Stars
Definition	A tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation.
Last Modified	2 December 2019
Submitter	Adnan
Downloads	Molfile

Formula	C28H22ClF3N6O3
Net Charge	0
Average Mass	582.970
Monoisotopic Mass	582.13940
SMILES	[H][C@@]1(C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)CCC(=O)N1c1cc(C#N)ccn1
InChI	InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
InChIKey	WIJZXSAJMHAVGX-DHLKQENFSA-N

Wikipedia

Roles Classification

Biological Role:	EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD⁺ or NADP⁺ acceptor) inhibitor that interferes with the action of any isocitrate dehydrogenase (EC 1.1.1.42).
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	ivosidenib (CHEBI:145430) has role antineoplastic agent (CHEBI:35610)
	ivosidenib (CHEBI:145430) has role EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor (CHEBI:145410)
	ivosidenib (CHEBI:145430) is a cyanopyridine (CHEBI:23438)
	ivosidenib (CHEBI:145430) is a monochlorobenzenes (CHEBI:83403)
	ivosidenib (CHEBI:145430) is a organofluorine compound (CHEBI:37143)
	ivosidenib (CHEBI:145430) is a pyrrolidin-2-ones (CHEBI:74223)
	ivosidenib (CHEBI:145430) is a secondary carboxamide (CHEBI:140325)
	ivosidenib (CHEBI:145430) is a tertiary carboxamide (CHEBI:140326)

IUPAC Name
N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide

INNs	Source
ivosidénib	WHO MedNet
ivosidenib	WHO MedNet
ivosidenib	WHO MedNet
ivosidenibum	WHO MedNet

Synonyms	Source
(2S)-N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide	IUPAC
AG-120	DrugBank

Brand Name	Source
Tibsovo	KEGG DRUG

Manual Xrefs	Databases
DB14568	DrugBank
D11090	KEGG DRUG
Ivosidenib	Wikipedia

Registry Numbers	Sources
CAS:1448347-49-6	ChemIDplus

Citations