(R)-2-Benzylthiazolidine-4-carboxylic acid

ID: ALA2087630

Chembl Id: CHEMBL2087630

PubChem CID: 11287511

Max Phase: Preclinical

Molecular Formula: C11H13NO2S

Molecular Weight: 223.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)[C@@H]1CSC(Cc2ccccc2)N1

Standard InChI:  InChI=1S/C11H13NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10?/m0/s1

Standard InChI Key:  SNFSDSLKMQQXDU-RGURZIINSA-N

Alternative Forms

Associated Targets(non-human)

blaIMP-1 Beta-lactamase (551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
bla2 Beta-lactamase II (21 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: 1.34#Rotatable Bonds: 3
Polar Surface Area: 49.33Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.15CX Basic pKa: 7.63CX LogP: -0.58CX LogD: -0.76
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.81Np Likeness Score: 0.19

References

1. Chen P, Horton LB, Mikulski RL, Deng L, Sundriyal S, Palzkill T, Song Y..  (2012)  2-Substituted 4,5-dihydrothiazole-4-carboxylic acids are novel inhibitors of metallo-β-lactamases.,  22  (19): [PMID:22921080] [10.1016/j.bmcl.2012.08.012]

Source