2,2,2-trifluoro-1-(4-(7-(quinolin-3-yl)-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine-4-carbonyl)phenyl)ethanone

ID: ALA2333366

Chembl Id: CHEMBL2333366

PubChem CID: 71600385

Max Phase: Preclinical

Molecular Formula: C27H19F3N2O3

Molecular Weight: 476.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1

Standard InChI:  InChI=1S/C27H19F3N2O3/c28-27(29,30)25(33)17-5-7-18(8-6-17)26(34)32-11-12-35-24-10-9-19(13-22(24)16-32)21-14-20-3-1-2-4-23(20)31-15-21/h1-10,13-15H,11-12,16H2

Standard InChI Key:  BRPVOIKSYPEHFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2333366

   2,2,2-trifluoro-1-[4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone

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: 476.45

Molecular Weight (Monoisotopic): 476.1348

AlogP: 5.68

#Rotatable Bonds: 3

Polar Surface Area: 59.50

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.22

References

1. Takeuchi CS, Kim BG, Blazey CM, Ma S, Johnson HW, Anand NK, Arcalas A, Baik TG, Buhr CA, Cannoy J, Epshteyn S, Joshi A, Lara K, Lee MS, Wang L, Leahy JW, Nuss JM, Aay N, Aoyama R, Foster P, Lee J, Lehoux I, Munagala N, Plonowski A, Rajan S, Woolfrey J, Yamaguchi K, Lamb P, Miller N..  (2013)  Discovery of a novel class of highly potent, selective, ATP-competitive, and orally bioavailable inhibitors of the mammalian target of rapamycin (mTOR).,  56  (6): [PMID:23394126] [10.1021/jm3007933]

2. Xu T, Sun D, Chen Y, Chen Y, Ouyang L..  (2020)  Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors.,  199  [PMID:32416459] [10.1016/j.ejmech.2020.112391]

Source

Source(1):

• Scientific Literature