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ID: ALA1590115
Max Phase: Preclinical
Molecular Formula: C22H21N3O6S
Molecular Weight: 455.49
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3O)cc2)cc1
Standard InChI: InChI=1S/C22H21N3O6S/c1-2-31-17-11-9-16(10-12-17)25-32(29,30)18-13-7-15(8-14-18)21(27)23-24-22(28)19-5-3-4-6-20(19)26/h3-14,25-26H,2H2,1H3,(H,23,27)(H,24,28)
Standard InChI Key: FDYGLTSNBZPEKM-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: 455.49Molecular Weight (Monoisotopic): 455.1151AlogP: 2.67#Rotatable Bonds: 7Polar Surface Area: 133.83Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.58CX Basic pKa: CX LogP: 3.12CX LogD: 2.90Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.40Np Likeness Score: -1.50
References 1. PubChem BioAssay data set,
