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

ID: ALA5278452

Chembl Id: CHEMBL5278452

Max Phase: Preclinical

Molecular Formula: C19H16ClFN4O2

Molecular Weight: 386.81

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(F)c(Cl)c3)c21

Standard InChI:  InChI=1S/C19H16ClFN4O2/c1-2-16(26)25-7-8-27-18-15(25)6-5-14-17(18)19(23-10-22-14)24-11-3-4-13(21)12(20)9-11/h3-6,9-10H,2,7-8H2,1H3,(H,22,23,24)

Standard InChI Key:  FDQUFLLOIZQETM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278452

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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: 386.81

Molecular Weight (Monoisotopic): 386.0946

AlogP: 4.30

#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: 4.67

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.80

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