8-(((3,5-difluorophenyl)(2-methoxyethyl)amino)methyl)-N,N-dimethyl-2-morpholino-4-oxo-4H-chromene-6-carboxamide

ID: ALA3800314

PubChem CID: 127045875

Max Phase: Preclinical

Molecular Formula: C26H29F2N3O5

Molecular Weight: 501.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C26H29F2N3O5/c1-29(2)26(33)17-10-18(16-31(4-7-34-3)21-13-19(27)12-20(28)14-21)25-22(11-17)23(32)15-24(36-25)30-5-8-35-9-6-30/h10-15H,4-9,16H2,1-3H3

Standard InChI Key:  IJKVNSWSGUDBLV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3800314

   ---

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: 501.53

Molecular Weight (Monoisotopic): 501.2075

AlogP: 3.26

#Rotatable Bonds: 8

Polar Surface Area: 75.46

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.00

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