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ID: ALA1712676
Max Phase: Preclinical
Molecular Formula: C19H21N3O6S
Molecular Weight: 419.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
Standard InChI: InChI=1S/C19H21N3O6S/c1-2-27-16-6-4-3-5-13(16)12-20-18(23)9-10-21-29(25,26)14-7-8-15-17(11-14)28-19(24)22-15/h3-8,11,21H,2,9-10,12H2,1H3,(H,20,23)(H,22,24)
Standard InChI Key: RNYQKAKPXGJWAW-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: 419.46Molecular Weight (Monoisotopic): 419.1151AlogP: 1.92#Rotatable Bonds: 9Polar Surface Area: 130.76Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.85CX Basic pKa: CX LogP: 1.59CX LogD: 1.46Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.48Np Likeness Score: -1.94
References 1. PubChem BioAssay data set,
