[5-[[1-[2-(difluoromethoxy)phenyl]-4-piperidyl]amino]-2,4-dimethyl-phenyl]-[(3S)-3-(hydroxymethyl)-4-(2-pyridyl)piperazin-1-yl]methanone

ID: ALA5218739

Chembl Id: CHEMBL5218739

PubChem CID: 134493191

Max Phase: Preclinical

Molecular Formula: C31H37F2N5O3

Molecular Weight: 565.67

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1

Standard InChI:  InChI=1S/C31H37F2N5O3/c1-21-17-22(2)26(35-23-10-13-36(14-11-23)27-7-3-4-8-28(27)41-31(32)33)18-25(21)30(40)37-15-16-38(24(19-37)20-39)29-9-5-6-12-34-29/h3-9,12,17-18,23-24,31,35,39H,10-11,13-16,19-20H2,1-2H3/t24-/m0/s1

Standard InChI Key:  CSTRZYJUXMVMTK-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA5218739

   ---

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: 565.67

Molecular Weight (Monoisotopic): 565.2864

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 81.17

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: 6.37

CX LogP: 4.94

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -1.68

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