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ID: ALA1407201
Max Phase: Preclinical
Molecular Formula: C19H15FN4O3S
Molecular Weight: 398.42
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc2nc(NC(=O)CCc3nc(-c4ccccc4F)no3)sc2c1
Standard InChI: InChI=1S/C19H15FN4O3S/c1-26-11-6-7-14-15(10-11)28-19(21-14)22-16(25)8-9-17-23-18(24-27-17)12-4-2-3-5-13(12)20/h2-7,10H,8-9H2,1H3,(H,21,22,25)
Standard InChI Key: AVUHWJQQTKZRSW-UHFFFAOYSA-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: 398.42Molecular Weight (Monoisotopic): 398.0849AlogP: 4.07#Rotatable Bonds: 6Polar Surface Area: 90.14Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.94CX Basic pKa: CX LogP: 4.37CX LogD: 4.27Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.53Np Likeness Score: -2.63
References 1. PubChem BioAssay data set,
