UNC0642 (CHEBI:233643)

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CHEBI:233643 - UNC0642

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ChEBI ID	CHEBI:233643
ChEBI Name	UNC0642
Stars
Definition	A member of the class of quinazolines that is quinazoline substituted by 4,4-difluoropiperidin-1-yl, [1-(propan-2-yl)piperidin-4-yl]amino, methoxy, and 3-(pyrrolidin-1-yl)propoxy groups at positions 2, 4, 6 and 7, respectively. It is a potent inhibitor of histone methyltransferases G9a and GLP (IC₅₀ = <2.5 nM).
Last Modified	11 March 2025
Submitter	lbonaobra
Downloads	Molfile

Formula	C29H44F2N6O2
Net Charge	0
Average Mass	546.707
Monoisotopic Mass	546.34938
SMILES	COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChI	InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)
InChIKey	RNAMYOYQYRYFQY-UHFFFAOYSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	UNC0642 (CHEBI:233643) has role antineoplastic agent (CHEBI:35610)
	UNC0642 (CHEBI:233643) has role apoptosis inducer (CHEBI:68495)
	UNC0642 (CHEBI:233643) is a aminopiperidine (CHEBI:48588)
	UNC0642 (CHEBI:233643) is a aromatic ether (CHEBI:35618)
	UNC0642 (CHEBI:233643) is a organofluorine compound (CHEBI:37143)
	UNC0642 (CHEBI:233643) is a pyrrolidines (CHEBI:38260)
	UNC0642 (CHEBI:233643) is a quinazolines (CHEBI:38530)
	UNC0642 (CHEBI:233643) is a secondary amino compound (CHEBI:50995)
	UNC0642 (CHEBI:233643) is a tertiary amino compound (CHEBI:50996)

IUPAC Name
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-4-amine

Synonyms	Source
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine	SUBMITTER
UNC 0642	ChEBI
UNC-0642	ChEBI

Manual Xrefs	Databases
HMDB0259403	HMDB

Registry Numbers	Sources
CAS:1481677-78-4	SUBMITTER

Citations