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N-(3,5-Dimethoxyphenyl)-4-(2-fluorophenyl)-(2,4'-bithiazol)-2'-amine ID: ALA5280088
Chembl Id: CHEMBL5280088
Max Phase: Preclinical
Molecular Formula: C20H16FN3O2S2
Molecular Weight: 413.50
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(Nc2nc(-c3nc(-c4ccccc4F)cs3)cs2)cc(OC)c1
Standard InChI: InChI=1S/C20H16FN3O2S2/c1-25-13-7-12(8-14(9-13)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)15-5-3-4-6-16(15)21/h3-11H,1-2H3,(H,22,24)
Standard InChI Key: XHVXCBIACIZRRP-UHFFFAOYSA-N
Associated Targets(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: 413.50Molecular Weight (Monoisotopic): 413.0668AlogP: 5.83#Rotatable Bonds: 6Polar Surface Area: 56.27Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.23CX Basic pKa: 1.23CX LogP: 5.69CX LogD: 5.69Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.43Np Likeness Score: -1.71
References 1. Mao J, Wang D, Xu P, Wang Y, Zhang H, Wang S, Xu F, Wang J, Zhang F.. (2022) Structure-Based Drug Design and Synthesis of Novel N -Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells., 65 (24.0): [PMID:36512763 ] [10.1021/acs.jmedchem.2c01306 ]
