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ID: ALA2005684
Max Phase: Preclinical
Molecular Formula: C23H18F2N2O4
Molecular Weight: 424.40
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1(C(=O)NCc2ccc(F)c(F)c2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1
Standard InChI: InChI=1S/C23H18F2N2O4/c1-23(22(28)27-11-13-2-4-17(24)18(25)8-13)10-16-15(6-7-26-21(16)31-23)14-3-5-19-20(9-14)30-12-29-19/h2-9H,10-12H2,1H3,(H,27,28)
Standard InChI Key: WDZVDVWNJZVVRD-UHFFFAOYSA-N
Associated Targets(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: 424.40Molecular Weight (Monoisotopic): 424.1235AlogP: 3.77#Rotatable Bonds: 4Polar Surface Area: 69.68Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.62CX Basic pKa: 2.70CX LogP: 4.05CX LogD: 4.05Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.69Np Likeness Score: -0.73
References 1. PubChem BioAssay data set,
