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ID: ALA4848533
Max Phase: Preclinical
Molecular Formula: C16H18N2O4S
Molecular Weight: 334.40
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOCC1
Standard InChI: InChI=1S/C16H18N2O4S/c19-23(20,18-7-9-21-10-8-18)14-5-3-12(4-6-14)15-11-17-16(22-15)13-1-2-13/h3-6,11,13H,1-2,7-10H2
Standard InChI Key: PSQZJWGBMRZLAH-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: 334.40Molecular Weight (Monoisotopic): 334.0987AlogP: 2.24#Rotatable Bonds: 4Polar Surface Area: 72.64Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.16CX LogP: 1.22CX LogD: 1.22Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.86Np Likeness Score: -1.76
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 ]
