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2-((5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl)imino)-5-(3-fluorobenzylidene)thiazolidin-4-one ID: ALA5192551
Chembl Id: CHEMBL5192551
PubChem CID: 168284937
Max Phase: Preclinical
Molecular Formula: C18H10ClFN4OS2
Molecular Weight: 416.89
Associated Items:
Names and Identifiers Canonical SMILES: O=C1N/C(=N\c2nnc(-c3ccccc3Cl)s2)S/C1=C\c1cccc(F)c1
Standard InChI: InChI=1S/C18H10ClFN4OS2/c19-13-7-2-1-6-12(13)16-23-24-18(27-16)22-17-21-15(25)14(26-17)9-10-4-3-5-11(20)8-10/h1-9H,(H,21,22,24,25)/b14-9-
Standard InChI Key: OUDGAOWBOOEYAV-ZROIWOOFSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 416.89Molecular Weight (Monoisotopic): 415.9969AlogP: 4.89#Rotatable Bonds: 3Polar Surface Area: 67.24Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.81CX Basic pKa: ┄CX LogP: 5.14CX LogD: 5.14Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.62Np Likeness Score: -2.15
References 1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK.. (2022) Seeking heterocyclic scaffolds as antivirals against dengue virus., 240 [PMID:35816877 ] [10.1016/j.ejmech.2022.114576 ] 2. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD.. (2021) Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors., 224 [PMID:34274831 ] [10.1016/j.ejmech.2021.113698 ]