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ID: ALA2286227
Max Phase: Preclinical
Molecular Formula: C16H15ClF2N4O3S2
Molecular Weight: 448.90
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)C(C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
Standard InChI: InChI=1S/C16H15ClF2N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3
Standard InChI Key: OHACCMNOCKGYOU-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: 448.90Molecular Weight (Monoisotopic): 448.0242AlogP: 4.04#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: 0.53CX LogP: 4.77CX LogD: 4.77Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.42Np Likeness Score: -2.03
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 ]
