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

ID: ALA5290595

Chembl Id: CHEMBL5290595

Max Phase: Preclinical

Molecular Formula: C25H27F3N6O2

Molecular Weight: 500.53

Names and Identifiers

Canonical SMILES:  CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4cccc(C(F)(F)F)c4)c32)CC1

Standard InChI:  InChI=1S/C25H27F3N6O2/c1-32-9-11-33(12-10-32)8-7-21(35)34-13-14-36-23-20(34)6-5-19-22(23)24(30-16-29-19)31-18-4-2-3-17(15-18)25(26,27)28/h2-6,15-16H,7-14H2,1H3,(H,29,30,31)

Standard InChI Key:  CJCNAOQVJZDCAW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290595

   ---

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: 500.53

Molecular Weight (Monoisotopic): 500.2148

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.06

CX LogP: 3.09

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -1.59

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