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ID: ALA3297899
Max Phase: Preclinical
Molecular Formula: C17H19N3O2
Molecular Weight: 297.36
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
Standard InChI: InChI=1S/C17H19N3O2/c1-5-20(13-6-8-14(21-4)9-7-13)16-15-10-11(2)22-17(15)19-12(3)18-16/h6-10H,5H2,1-4H3
Standard InChI Key: HFGGBALVQWJPIV-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: 297.36Molecular Weight (Monoisotopic): 297.1477AlogP: 4.01#Rotatable Bonds: 4Polar Surface Area: 51.39Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.19CX LogP: 3.66CX LogD: 3.66Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.73Np Likeness Score: -0.88
References 1. Zhang X, Raghavan S, Ihnat M, Thorpe JE, Disch BC, Bastian A, Bailey-Downs LC, Dybdal-Hargreaves NF, Rohena CC, Hamel E, Mooberry SL, Gangjee A.. (2014) The design and discovery of water soluble 4-substituted-2,6-dimethylfuro[2,3-d]pyrimidines as multitargeted receptor tyrosine kinase inhibitors and microtubule targeting antitumor agents., 22 (14): [PMID:24890652 ] [10.1016/j.bmc.2014.04.049 ]
