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2-(2-Aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-2-yl)quinazolin-8-amine ID: ALA3770226
Chembl Id: CHEMBL3770226
PubChem CID: 127029598
Max Phase: Preclinical
Molecular Formula: C21H20N8O
Molecular Weight: 400.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccccn4)c3n2)cn1
Standard InChI: InChI=1S/C21H20N8O/c22-21-24-12-14(13-25-21)19-27-18-15(20(28-19)29-8-10-30-11-9-29)4-3-5-16(18)26-17-6-1-2-7-23-17/h1-7,12-13H,8-11H2,(H,23,26)(H2,22,24,25)
Standard InChI Key: PVRCAZFIRNQVFX-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
Calculated Properties Molecular Weight: 400.45Molecular Weight (Monoisotopic): 400.1760AlogP: 2.64#Rotatable Bonds: 4Polar Surface Area: 114.97Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.18CX LogP: 2.89CX LogD: 2.88Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.53Np Likeness Score: -1.60
References 1. Peng W, Tu ZC, Long ZJ, Liu Q, Lu G.. (2016) Discovery of 2-(2-aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-3-yl)quinazolin-7-amines as novel PI3K/mTOR inhibitors and anticancer agents., 108 [PMID:26731167 ] [10.1016/j.ejmech.2015.11.038 ]