8-((8-fluoro-2H-benzo[b][1,4]oxazin-4(3H)-yl)methyl)-N,N-dimethyl-2-morpholino-4-oxo-4H-chromene-6-carboxamide

ID: ALA3799831

PubChem CID: 127046317

Max Phase: Preclinical

Molecular Formula: C25H26FN3O5

Molecular Weight: 467.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1

Standard InChI:  InChI=1S/C25H26FN3O5/c1-27(2)25(31)16-12-17(15-29-8-11-33-24-19(26)4-3-5-20(24)29)23-18(13-16)21(30)14-22(34-23)28-6-9-32-10-7-28/h3-5,12-14H,6-11,15H2,1-2H3

Standard InChI Key:  ZCBWPTBPKMKOLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3799831

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.50

Molecular Weight (Monoisotopic): 467.1856

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 75.46

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.97

References

1. Barlaam B, Cosulich S, Degorce S, Fitzek M, Green S, Hancox U, Lambert-van der Brempt C, Lohmann JJ, Maudet M, Morgentin R, Péru A, Plé P, Saleh T, Ward L, Warin N..  (2016)  Discovery of a series of 8-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-morpholino-4-oxo-chromene-6-carboxamides as PI3Kβ/δ inhibitors for the treatment of PTEN-deficient tumours.,  26  (9): [PMID:26996374] [10.1016/j.bmcl.2016.03.034]

Source

Source(1):

• Scientific Literature