(2R,4R)-2-(Furan-2-yl)-3-(2'-methoxybiphenyl-4-carbonyl)-thiazolidine-4-carboxylic Acid

ID: ALA4174384

PubChem CID: 145949561

Max Phase: Preclinical

Molecular Formula: C22H19NO5S

Molecular Weight: 409.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccco3)SC[C@H]2C(=O)O)cc1

Standard InChI:  InChI=1S/C22H19NO5S/c1-27-18-6-3-2-5-16(18)14-8-10-15(11-9-14)20(24)23-17(22(25)26)13-29-21(23)19-7-4-12-28-19/h2-12,17,21H,13H2,1H3,(H,25,26)/t17-,21+/m0/s1

Standard InChI Key:  QUZDZTQMVADORW-LAUBAEHRSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4174384

    ---

Associated Targets(Human)

FFAR2 Tchem Free fatty acid receptor 2 (545 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 409.46Molecular Weight (Monoisotopic): 409.0984AlogP: 4.30#Rotatable Bonds: 5
Polar Surface Area: 79.98Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.80CX Basic pKa: CX LogP: 3.79CX LogD: 0.53
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: -0.55

References

1. Hansen AH, Sergeev E, Bolognini D, Sprenger RR, Ekberg JH, Ejsing CS, McKenzie CJ, Rexen Ulven E, Milligan G, Ulven T..  (2018)  Discovery of a Potent Thiazolidine Free Fatty Acid Receptor 2 Agonist with Favorable Pharmacokinetic Properties.,  61  (21): [PMID:30247908] [10.1021/acs.jmedchem.8b00855]

Source