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4-hydroxy-3-(2-(m-tolylamino)thiazol-4-yl)-2H-chromen-2-one ID: ALA2048092
Chembl Id: CHEMBL2048092
PubChem CID: 54742498
Max Phase: Preclinical
Molecular Formula: C19H14N2O3S
Molecular Weight: 350.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(Nc2nc(-c3c(O)c4ccccc4oc3=O)cs2)c1
Standard InChI: InChI=1S/C19H14N2O3S/c1-11-5-4-6-12(9-11)20-19-21-14(10-25-19)16-17(22)13-7-2-3-8-15(13)24-18(16)23/h2-10,22H,1H3,(H,20,21)
Standard InChI Key: GJUDUCDHTQRENV-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 350.40Molecular Weight (Monoisotopic): 350.0725AlogP: 4.67#Rotatable Bonds: 3Polar Surface Area: 75.36Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 5.96CX Basic pKa: ┄CX LogP: 4.38CX LogD: 2.94Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.53Np Likeness Score: -1.09
References 1. Mladenović M, Mihailović M, Bogojević D, Vuković N, Sukdolak S, Matić S, Nićiforović N, Mihailović V, Mašković P, Vrvić MM, Solujić S.. (2012) Biochemical and pharmacological evaluation of 4-hydroxychromen-2-ones bearing polar C-3 substituents as anticoagulants., 54 [PMID:22633008 ] [10.1016/j.ejmech.2012.04.036 ]