4-[3-[[1-(2-cyano-4-fluoro-phenyl)-4-piperidyl]amino]-2,4,6-trimethyl-benzoyl]-1-phenyl-piperazine-2-carboxamide

ID: ALA5218838

Chembl Id: CHEMBL5218838

PubChem CID: 139473846

Max Phase: Preclinical

Molecular Formula: C33H37FN6O2

Molecular Weight: 568.70

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)C(C(N)=O)C2)c(C)c1NC1CCN(c2ccc(F)cc2C#N)CC1

Standard InChI:  InChI=1S/C33H37FN6O2/c1-21-17-22(2)31(37-26-11-13-38(14-12-26)28-10-9-25(34)18-24(28)19-35)23(3)30(21)33(42)39-15-16-40(29(20-39)32(36)41)27-7-5-4-6-8-27/h4-10,17-18,26,29,37H,11-16,20H2,1-3H3,(H2,36,41)

Standard InChI Key:  IXGXFXPKQGUFLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5218838

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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: 568.70

Molecular Weight (Monoisotopic): 568.2962

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 105.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.74

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.45

Np Likeness Score: -1.46

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