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ID: ALA3392447
Max Phase: Preclinical
Molecular Formula: C25H32N2O3S
Molecular Weight: 440.61
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C=C1CCN(C(CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C25H32N2O3S/c1-19(2)18-23(25(28)26-16-9-12-21-10-5-4-6-11-21)27-17-15-20(3)22-13-7-8-14-24(22)31(27,29)30/h4-8,10-11,13-14,19,23H,3,9,12,15-18H2,1-2H3,(H,26,28)
Standard InChI Key: LCEZFLVYZRWFJK-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: 440.61Molecular Weight (Monoisotopic): 440.2134AlogP: 4.26#Rotatable Bonds: 8Polar Surface Area: 66.48Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.76CX LogD: 4.76Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.62Np Likeness Score: -0.45
References 1. PubChem BioAssay data set,
