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6-[[4-Methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione ID: ALA1330832
Max Phase: Preclinical
Molecular Formula: C21H23N3O5S
Molecular Weight: 429.50
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCCC1C
Standard InChI: InChI=1S/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-15(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3
Standard InChI Key: BKSSUWJVUFJNKW-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: 429.50Molecular Weight (Monoisotopic): 429.1358AlogP: 2.45#Rotatable Bonds: 5Polar Surface Area: 96.88Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.66CX LogP: 1.97CX LogD: 1.97Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.68Np Likeness Score: -1.54
References 1. PubChem BioAssay data set,
