2,2,6,6-Tetramethylpiperidin-1-yloxyl-4-yl 2-acetoxybenzoate

ID: ALA4167076

Chembl Id: CHEMBL4167076

PubChem CID: 140597746

Max Phase: Preclinical

Molecular Formula: C18H24NO5

Molecular Weight: 334.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccccc1C(=O)OC1CC(C)(C)N([O])C(C)(C)C1

Standard InChI:  InChI=1S/C18H24NO5/c1-12(20)23-15-9-7-6-8-14(15)16(21)24-13-10-17(2,3)19(22)18(4,5)11-13/h6-9,13H,10-11H2,1-5H3

Standard InChI Key:  UVAYADXGIGIOCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167076

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.39

Molecular Weight (Monoisotopic): 334.1654

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 75.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 0.31

References

1. Thomas K, Moody TW, Jensen RT, Tong J, Rayner CL, Barnett NL, Fairfull-Smith KE, Ridnour LA, Wink DA, Bottle SE..  (2018)  Design, synthesis and biological evaluation of hybrid nitroxide-based non-steroidal anti-inflammatory drugs.,  147  [PMID:29421569] [10.1016/j.ejmech.2018.01.077]

Source

Source(1):

• Scientific Literature