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ID: ALA3394192
Max Phase: Preclinical
Molecular Formula: C17H16F3N3O7S
Molecular Weight: 463.39
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C[C@H]1COC2(CCN(C3=NC(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4S3(=O)=O)CC2)O1
Standard InChI: InChI=1S/C17H16F3N3O7S/c1-9-8-29-16(30-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)31(15,27)28/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
Standard InChI Key: WSULMZAZGPQUFL-VIFPVBQESA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 463.39Molecular Weight (Monoisotopic): 463.0661AlogP: 2.12#Rotatable Bonds: 1Polar Surface Area: 128.41Molecular Species: NEUTRALHBA: 8HBD: 0#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.63CX LogD: 2.63Aromatic Rings: 1Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -0.66
References 1. Tiwari R, Miller PA, Cho S, Franzblau SG, Miller MJ.. (2015) Syntheses and Antituberculosis Activity of 1,3-Benzothiazinone Sulfoxide and Sulfone Derived from BTZ043., 6 (2): [PMID:25699139 ] [10.1021/ml5003458 ]
