2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethyl-anilino]-1-piperidyl]benzonitrile

ID: ALA5220916

Chembl Id: CHEMBL5220916

PubChem CID: 134493322

Max Phase: Preclinical

Molecular Formula: C32H37FN6O2S

Molecular Weight: 588.75

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3cccc(F)c3[S@](C)(=N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1

Standard InChI:  InChI=1S/C32H37FN6O2S/c1-22-19-23(2)28(36-25-11-13-37(14-12-25)29-9-5-4-7-24(29)21-34)20-26(22)32(40)39-17-15-38(16-18-39)30-10-6-8-27(33)31(30)42(3,35)41/h4-10,19-20,25,35-36H,11-18H2,1-3H3/t42-/m1/s1

Standard InChI Key:  BQSHYPCVOOBERM-HUESYALOSA-N

Alternative Forms

1. Parent:

   

   ALA5220916

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 588.75

Molecular Weight (Monoisotopic): 588.2683

AlogP: 5.39

#Rotatable Bonds: 6

Polar Surface Area: 103.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.69

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.40

Np Likeness Score: -1.54

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature