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ID: ALA4850023
Max Phase: Preclinical
Molecular Formula: C18H15BrN2O3S
Molecular Weight: 419.30
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=S(=O)(Nc1ccc(Br)cc1)c1ccc(-c2cnc(C3CC3)o2)cc1
Standard InChI: InChI=1S/C18H15BrN2O3S/c19-14-5-7-15(8-6-14)21-25(22,23)16-9-3-12(4-10-16)17-11-20-18(24-17)13-1-2-13/h3-11,13,21H,1-2H2
Standard InChI Key: GVHZLNVFHLGJBQ-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: 419.30Molecular Weight (Monoisotopic): 417.9987AlogP: 4.78#Rotatable Bonds: 5Polar Surface Area: 72.20Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.69CX Basic pKa: 1.16CX LogP: 3.64CX LogD: 3.49Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.65Np Likeness Score: -1.45
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 ]
