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ID: ALA1722786
Max Phase: Preclinical
Molecular Formula: C17H17N3O6S
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c1
Standard InChI: InChI=1S/C17H17N3O6S/c1-20(10-16(21)18-11-4-3-5-12(8-11)25-2)27(23,24)13-6-7-14-15(9-13)26-17(22)19-14/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
Standard InChI Key: BXRHNJQNDAHSRT-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: 391.41Molecular Weight (Monoisotopic): 391.0838AlogP: 1.80#Rotatable Bonds: 6Polar Surface Area: 121.97Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.86CX Basic pKa: CX LogP: 1.51CX LogD: 1.38Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.66Np Likeness Score: -2.21
References 1. PubChem BioAssay data set,
