4-fluoro-N-(2-methoxy-5-(4-(4-methoxyphenyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)pyridin-3-yl)benzenesulfonamide

ID: ALA4528675

Chembl Id: CHEMBL4528675

PubChem CID: 148564044

Max Phase: Preclinical

Molecular Formula: C27H22FN3O6S

Molecular Weight: 535.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1

Standard InChI:  InChI=1S/C27H22FN3O6S/c1-35-21-8-6-20(7-9-21)31-24-14-17(3-12-25(24)37-16-26(31)32)18-13-23(27(36-2)29-15-18)30-38(33,34)22-10-4-19(28)5-11-22/h3-15,30H,16H2,1-2H3

Standard InChI Key:  MVOGBVAVCQDEHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4528675

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.55

Molecular Weight (Monoisotopic): 535.1213

AlogP: 4.76

#Rotatable Bonds: 7

Polar Surface Area: 107.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.58

CX Basic pKa: 0.77

CX LogP: 3.62

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.45

References

1. Yan G, Pu C, Lan S, Zhong X, Zhou M, Hou X, Yang J, Shan H, Zhao L, Li R..  (2019)  Discovery of 4-phenyl-2H-benzo[b][1,4]oxazin-3(4H)-one derivatives as potent and orally active PI3K/mTOR dual inhibitors.,  178  [PMID:31228810] [10.1016/j.ejmech.2019.06.021]

Source

Source(1):

• Scientific Literature