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ID: ALA2286215
Max Phase: Preclinical
Molecular Formula: C15H13BrF2N4O3S2
Molecular Weight: 479.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Br)cc2s1
Standard InChI: InChI=1S/C15H13BrF2N4O3S2/c1-3-25-12(23)6-26-14-19-9-5-10(8(16)4-11(9)27-14)22-15(24)21(13(17)18)7(2)20-22/h4-5,13H,3,6H2,1-2H3
Standard InChI Key: KPIODNBWQITZAG-UHFFFAOYSA-N
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: 479.33Molecular Weight (Monoisotopic): 477.9581AlogP: 3.76#Rotatable Bonds: 6Polar Surface Area: 79.01Molecular Species: NEUTRALHBA: 9HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 0.49CX LogP: 4.36CX LogD: 4.36Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.40Np Likeness Score: -1.91
References 1. Zuo Y, Yang SG, Luo YP, Tan Y, Hao GF, Wu QY, Xi Z, Yang GF.. (2013) Design and synthesis of 1-(benzothiazol-5-yl)-1H-1,2,4-triazol-5-ones as protoporphyrinogen oxidase inhibitors., 21 (11): [PMID:23623257 ] [10.1016/j.bmc.2013.03.056 ]
