(R)-8-(1-(3,5-difluorophenyl)pyrrolidin-2-yl)-6-(morpholine-4-carbonyl)-2-morpholino-4H-chromen-4-one

ID: ALA4060768

Chembl Id: CHEMBL4060768

PubChem CID: 66557964

Max Phase: Preclinical

Molecular Formula: C28H29F2N3O5

Molecular Weight: 525.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1

Standard InChI:  InChI=1S/C28H29F2N3O5/c29-19-14-20(30)16-21(15-19)33-3-1-2-24(33)22-12-18(28(35)32-6-10-37-11-7-32)13-23-25(34)17-26(38-27(22)23)31-4-8-36-9-5-31/h12-17,24H,1-11H2/t24-/m1/s1

Standard InChI Key:  CPFXYHKMOTWOFK-XMMPIXPASA-N

Alternative Forms

1. Parent:

   

   ALA4060768

   8-[(2R)-1-(3,5-difluorophenyl)pyrrolidin-2-yl]-6-(morpholine-4-carbonyl)-2-morpholino-chromen-4-one

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: 525.55

Molecular Weight (Monoisotopic): 525.2075

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 75.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: -0.74

References

1. Barlaam B, Cosulich S, Degorce S, Ellston R, Fitzek M, Green S, Hancox U, Lambert-van der Brempt C, Lohmann JJ, Maudet M, Morgentin R, Plé P, Ward L, Warin N..  (2017)  Discovery of a series of 8-(1-phenylpyrrolidin-2-yl)-6-carboxamide-2-morpholino-4H-chromen-4-one as PI3Kβ/δ inhibitors for the treatment of PTEN-deficient tumours.,  27  (9): [PMID:28347666] [10.1016/j.bmcl.2017.03.027]

Source

Source(1):

• Scientific Literature