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US8975409, Comparative compound A ID: ALA3703204
Chembl Id: CHEMBL3703204
PubChem CID: 91826297
Max Phase: Preclinical
Molecular Formula: C25H30F4N2O3
Molecular Weight: 482.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3cc(F)cc(C(F)(F)F)c3)c2)CC1
Standard InChI: InChI=1S/C25H30F4N2O3/c1-3-17(4-2)16-24(33)8-10-31(11-9-24)23(32)30-20-6-5-7-21(15-20)34-22-13-18(25(27,28)29)12-19(26)14-22/h5-7,12-15,17,33H,3-4,8-11,16H2,1-2H3,(H,30,32)
Standard InChI Key: JYUZIAXLZMPCJX-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
Calculated Properties Molecular Weight: 482.52Molecular Weight (Monoisotopic): 482.2193AlogP: 6.82#Rotatable Bonds: 7Polar Surface Area: 61.80Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.97CX Basic pKa: ┄CX LogP: 5.59CX LogD: 5.59Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.43Np Likeness Score: -1.16
References 1. (2015) Phenyl derivative,