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

Alternative Forms

  1. Parent:

    ALA5269391

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Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1563 (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1975 (4994 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
16HBE14o- (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 330.75Molecular Weight (Monoisotopic): 330.0684AlogP: 3.97#Rotatable Bonds: 2
Polar 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: 3.35
Aromatic 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]

Source