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N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-[1,4]oxazino[2,3-f]quinazolin-10-amine ID: ALA5269391
Chembl Id: CHEMBL5269391
Max Phase: Preclinical
Molecular Formula: C16H12ClFN4O
Molecular Weight: 330.75
Associated Items:
Names and Identifiers Canonical SMILES: Fc1ccc(Nc2ncnc3ccc4c(c23)OCCN4)cc1Cl
Standard InChI: InChI=1S/C16H12ClFN4O/c17-10-7-9(1-2-11(10)18)22-16-14-12(20-8-21-16)3-4-13-15(14)23-6-5-19-13/h1-4,7-8,19H,5-6H2,(H,20,21,22)
Standard InChI Key: ZLVCDGPRMFCTJF-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 330.75Molecular Weight (Monoisotopic): 330.0684AlogP: 3.97#Rotatable Bonds: 2Polar Surface Area: 59.07Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.16CX LogP: 3.35CX LogD: 3.35Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.74Np Likeness Score: -1.46
References 1. Qin X, Liu P, Li Y, Hu L, Liao Y, Cao T, Yang L.. (2023) Design, synthesis and biological evaluation of novel 3,4-dihydro-2H-[1,4]oxazino [2,3-f]quinazolin derivatives as EGFR-TKIs., 80 [PMID:36509365 ] [10.1016/j.bmcl.2022.129104 ]