(2RS,4R)-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

ID: ALA3780565

Chembl Id: CHEMBL3780565

Cas Number: 198991-77-4

PubChem CID: 2825743

Max Phase: Preclinical

Molecular Formula: C11H13NO2S

Molecular Weight: 223.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2N[C@H](C(=O)O)CS2)cc1

Standard InChI:  InChI=1S/C11H13NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10?/m0/s1

Standard InChI Key:  HTRWLFRKMUVNPG-RGURZIINSA-N

Associated Targets(non-human)

ACP5 Tartrate-resistant acid phosphatase type 5 (16 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: 223.30Molecular Weight (Monoisotopic): 223.0667AlogP: 1.78#Rotatable Bonds: 2
Polar Surface Area: 49.33Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.04CX Basic pKa: 6.64CX LogP: 0.15CX LogD: -0.58
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.80Np Likeness Score: -0.21

References

1. Önen Bayram FE, Sipahi H, Acar ET, Kahveci Ulugöl R, Buran K, Akgün H..  (2016)  The cysteine releasing pattern of some antioxidant thiazolidine-4-carboxylic acids.,  114  [PMID:27017266] [10.1016/j.ejmech.2016.03.019]
2. Hussein WM, Feder D, Schenk G, Guddat LW, McGeary RP..  (2018)  Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics.,  157  [PMID:30107365] [10.1016/j.ejmech.2018.08.004]

Source