XL413 (CHEBI:189662)

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ChEBI Name	XL413

ChEBI ID	CHEBI:189662

Definition	A benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC₅₀ = 3.4 nM) and exhibits anticancer properties.

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

Submitter	Jinyang Du

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Formula

C14H12ClN3O2

Net Charge

Average Mass

289.720

Monoisotopic Mass

289.06180

InChI

InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1

InChIKey

JJWLXRKVUJDJKG-VIFPVBQESA-N

SMILES

[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1

Roles Classification
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.

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

ChEBI Ontology
Outgoing	XL413 (CHEBI:189662) has role antineoplastic agent (CHEBI:35610) XL413 (CHEBI:189662) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925) XL413 (CHEBI:189662) is a benzofuropyrimidine (CHEBI:189664) XL413 (CHEBI:189662) is a organochlorine compound (CHEBI:36683) XL413 (CHEBI:189662) is a pyrrolidines (CHEBI:38260)

IUPAC Name

8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one

Registry Number	Type	Source
1169558-38-6	CAS Registry Number	ChemIDplus

Last Modified

07 February 2022