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ID: ALA1393600
Max Phase: Preclinical
Molecular Formula: C25H26F3NO5
Molecular Weight: 477.48
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1
Standard InChI: InChI=1S/C25H26F3NO5/c26-25(27,28)21-7-5-19(6-8-21)20-13-22(24(31)29-9-11-32-12-10-29)34-23(14-20)33-16-18-3-1-17(15-30)2-4-18/h1-8,13,20,23,30H,9-12,14-16H2/t20-,23+/m1/s1
Standard InChI Key: YVWIEYPKCCICEX-OFNKIYASSA-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: 477.48Molecular Weight (Monoisotopic): 477.1763AlogP: 3.99#Rotatable Bonds: 6Polar Surface Area: 68.23Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.21CX LogD: 3.21Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.68Np Likeness Score: -0.25
References 1. PubChem BioAssay data set,
