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ID: ALA1411182
Max Phase: Preclinical
Molecular Formula: C22H33F3N4O
Molecular Weight: 426.53
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCN(CC)CC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
Standard InChI: InChI=1S/C22H33F3N4O/c1-3-26(4-2)17-21(30)29-10-6-9-20(16-29)28-13-11-27(12-14-28)19-8-5-7-18(15-19)22(23,24)25/h5,7-8,15,20H,3-4,6,9-14,16-17H2,1-2H3
Standard InChI Key: CAOBXIRMXXWLML-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: 426.53Molecular Weight (Monoisotopic): 426.2606AlogP: 3.16#Rotatable Bonds: 6Polar Surface Area: 30.03Molecular Species: NEUTRALHBA: 4HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 8.19CX LogP: 3.12CX LogD: 2.08Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.70Np Likeness Score: -1.91
References 1. PubChem BioAssay data set,
