[(3S)-4-(5-fluoro-2-pyridyl)-3-(hydroxymethyl)piperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-yl-4-piperidyl)amino]phenyl]methanone

ID: ALA5221036

Chembl Id: CHEMBL5221036

PubChem CID: 139491856

Max Phase: Preclinical

Molecular Formula: C29H36FN7O2

Molecular Weight: 533.65

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@H](CO)C2)c(C)c1NC1CCN(c2cccnn2)CC1

Standard InChI:  InChI=1S/C29H36FN7O2/c1-19-15-20(2)28(33-23-8-11-35(12-9-23)26-5-4-10-32-34-26)21(3)27(19)29(39)36-13-14-37(24(17-36)18-38)25-7-6-22(30)16-31-25/h4-7,10,15-16,23-24,33,38H,8-9,11-14,17-18H2,1-3H3/t24-/m0/s1

Standard InChI Key:  YTQAUCZNPTYTRY-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA5221036

   ---

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: 533.65

Molecular Weight (Monoisotopic): 533.2915

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 97.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.85

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.50

Np Likeness Score: -1.61

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