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

ID: ALA5286368

Chembl Id: CHEMBL5286368

Max Phase: Preclinical

Molecular Formula: C24H26ClFN6O2

Molecular Weight: 484.96

Names and Identifiers

Canonical SMILES:  CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(F)c(Cl)c4)c32)CC1

Standard InChI:  InChI=1S/C24H26ClFN6O2/c1-30-8-10-31(11-9-30)7-6-21(33)32-12-13-34-23-20(32)5-4-19-22(23)24(28-15-27-19)29-16-2-3-18(26)17(25)14-16/h2-5,14-15H,6-13H2,1H3,(H,27,28,29)

Standard InChI Key:  GVBXPKCAHFAKIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286368

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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: 484.96

Molecular Weight (Monoisotopic): 484.1790

AlogP: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.06

CX LogP: 2.95

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.59

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