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ID: ALA4850907
Max Phase: Preclinical
Molecular Formula: C14H14F2N2O3S
Molecular Weight: 328.34
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=S(=O)(NCC(F)F)c1ccc(-c2cnc(C3CC3)o2)cc1
Standard InChI: InChI=1S/C14H14F2N2O3S/c15-13(16)8-18-22(19,20)11-5-3-9(4-6-11)12-7-17-14(21-12)10-1-2-10/h3-7,10,13,18H,1-2,8H2
Standard InChI Key: IMFSTWDVQBJQGG-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Properties Molecular Weight: 328.34Molecular Weight (Monoisotopic): 328.0693AlogP: 2.76#Rotatable Bonds: 6Polar Surface Area: 72.20Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.91CX Basic pKa: 1.16CX LogP: 1.68CX LogD: 1.67Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.88Np Likeness Score: -1.47
References 1. Sisco E, Barnes KL.. (2021) Design, Synthesis, and Biological Evaluation of Novel 1,3-Oxazole Sulfonamides as Tubulin Polymerization Inhibitors., 12 (6.0): [PMID:34141089 ] [10.1021/acsmedchemlett.1c00219 ]
