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(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:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
21.6762 -13.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4934 -13.5786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.7477 -12.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0848 -12.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4260 -12.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7146 -12.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7156 -11.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0063 -12.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4509 -12.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0835 -11.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7906 -11.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4987 -10.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7133 -10.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1293 -9.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3319 -9.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1218 -10.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7073 -11.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7518 -9.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9619 -8.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3827 -7.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5932 -8.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3861 -8.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9669 -9.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7605 -10.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9726 -10.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2026 -12.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7428 -12.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3267 -11.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5294 -11.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 1 1 0
5 6 1 1
6 7 2 0
6 8 1 0
3 9 1 1
4 10 1 0
10 11 2 0
10 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
15 18 1 0
23 24 1 0
24 25 1 0
9 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 9 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 409.46Molecular Weight (Monoisotopic): 409.0984AlogP: 4.30#Rotatable Bonds: 5Polar 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: 0.53Aromatic 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 ]