numidargistat (CHEBI:195556)

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ChEBI Name	numidargistat

ChEBI ID	CHEBI:195556

Definition	An aminopyrrolidine that is pyrrolidine substituted by (2S)-2-aminopropanoyl, amino, carboxy, and 3-boronopropyl groups at positions 1, 3, 3, and 4 (the 3R,4S-stereoisomer). It is a selective arginase inhibitor being developed by Calithera Biosciences for the treatment of solid tumours.

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

Submitter	Doug Howe

Supplier Information

Download	Molfile XML SDF

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Formula

C11H22BN3O5

Net Charge

Average Mass

287.120

Monoisotopic Mass

287.16525

InChI

InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1

InChIKey

ZZJLMZYUGLJBSO-LAEOZQHASA-N

SMILES

C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	EC 3.5.3.1 (arginase) inhibitor An EC 3.5.3.* (non-peptide linear amidine C-N hydrolase) inhibitor that interferes with the action of arginase (EC 3.5.3.1). immunomodulator Biologically active substance whose activity affects or plays a role in the functioning of the immune system.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. immunomodulator Biologically active substance whose activity affects or plays a role in the functioning of the immune system.

ChEBI Ontology
Outgoing	numidargistat (CHEBI:195556) has role antineoplastic agent (CHEBI:35610) numidargistat (CHEBI:195556) has role EC 3.5.3.1 (arginase) inhibitor (CHEBI:195561) numidargistat (CHEBI:195556) has role immunomodulator (CHEBI:50846) numidargistat (CHEBI:195556) is a N-acylpyrrolidine (CHEBI:46766) numidargistat (CHEBI:195556) is a amino monocarboxylic acid (CHEBI:52448) numidargistat (CHEBI:195556) is a aminopyrrolidine (CHEBI:46769) numidargistat (CHEBI:195556) is a boronic acids (CHEBI:38269) numidargistat (CHEBI:195556) is a primary amino compound (CHEBI:50994) numidargistat (CHEBI:195556) is a pyrrolidinecarboxylic acid (CHEBI:46767)

IUPAC Name

(3R,4S)-1-L-alanyl-3-amino-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

Synonyms	Sources
(3R,4S)-3-amino-1-[(2S)-2-aminopropanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid	IUPAC
CB 1158	ChEBI
CB-1158	SUBMITTER
CB1158	ChEBI
INCB 001158	ChEBI
INCB-001158	ChEBI
INCB001158	ChEBI

Registry Number	Type	Source
2095732-06-0	CAS Registry Number	KEGG DRUG

Last Modified

18 August 2023