2-[4-[5-[(3S)-4-(3-fluoro-2-pyridyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethyl-anilino]-1-piperidyl]benzonitrile

ID: ALA5219663

Chembl Id: CHEMBL5219663

PubChem CID: 134493175

Max Phase: Preclinical

Molecular Formula: C31H35FN6O2

Molecular Weight: 542.66

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3ncccc3F)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1

Standard InChI:  InChI=1S/C31H35FN6O2/c1-21-16-22(2)28(35-24-9-12-36(13-10-24)29-8-4-3-6-23(29)18-33)17-26(21)31(40)37-14-15-38(25(19-37)20-39)30-27(32)7-5-11-34-30/h3-8,11,16-17,24-25,35,39H,9-10,12-15,19-20H2,1-2H3/t25-/m0/s1

Standard InChI Key:  IEEJBCKDNGRROT-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA5219663

   ---

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: 542.66

Molecular Weight (Monoisotopic): 542.2806

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 95.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.78

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.48

Np Likeness Score: -1.65

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