1-(10-((3-(trifluoromethyl)phenyl)amino)-2,3-dihydro-4H-[1,4]oxazino[2,3-f]quinazolin-4-yl)propan-1-one

ID: ALA5271978

Chembl Id: CHEMBL5271978

Max Phase: Preclinical

Molecular Formula: C20H17F3N4O2

Molecular Weight: 402.38

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21

Standard InChI:  InChI=1S/C20H17F3N4O2/c1-2-16(28)27-8-9-29-18-15(27)7-6-14-17(18)19(25-11-24-14)26-13-5-3-4-12(10-13)20(21,22)23/h3-7,10-11H,2,8-9H2,1H3,(H,24,25,26)

Standard InChI Key:  PJKBSPVIINKBCQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271978

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.38

Molecular Weight (Monoisotopic): 402.1304

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.66

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.53

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

Source(1):

• Scientific Literature