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(2S,3R)-2-Carboxy-3-(3-(trifluoromethyl)phenyl)pyrrolidin-1-ium Hydrochloride

ID: ALA4091369

Chembl Id: CHEMBL4091369

PubChem CID: 137652946

Max Phase: Preclinical

Molecular Formula: C12H13ClF3NO2

Molecular Weight: 259.23

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(C(F)(F)F)c1

Standard InChI: InChI=1S/C12H12F3NO2.ClH/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-16-10(9)11(17)18;/h1-3,6,9-10,16H,4-5H2,(H,17,18);1H/t9-,10+;/m1./s1

Standard InChI Key: PNGCYMVQRLUJQX-UXQCFNEQSA-N

Grik1 Glutamate receptor ionotropic kainate 1 (319 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Grik2 Glutamate receptor ionotropic kainate 2 (298 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Grik3 Glutamate receptor ionotropic kainate 3 (207 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 259.23	Molecular Weight (Monoisotopic): 259.0820	AlogP: 2.24	#Rotatable Bonds: 2
Polar Surface Area: 49.33	Molecular Species: ZWITTERION	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.55	CX Basic pKa: 11.29	CX LogP: -0.19	CX LogD: -0.19
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.86	Np Likeness Score: -0.19

1. Gynther M, Proietti Silvestri I, Hansen JC, Hansen KB, Malm T, Ishchenko Y, Larsen Y, Han L, Kayser S, Auriola S, Petsalo A, Nielsen B, Pickering DS, Bunch L.. (2017) Augmentation of Anticancer Drug Efficacy in Murine Hepatocellular Carcinoma Cells by a Peripherally Acting Competitive N-Methyl-d-aspartate (NMDA) Receptor Antagonist., 60 (23): [PMID:29205034] [10.1021/acs.jmedchem.7b01624]

Source(1):