3-(3,5-Bis(trifluoromethyl)benzyl)-5-phenyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

ID: ALA4476753

Chembl Id: CHEMBL4476753

PubChem CID: 135365181

Max Phase: Preclinical

Molecular Formula: C24H17F6NO3

Molecular Weight: 481.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=CC2(C=C1)OCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N2c1ccccc1

Standard InChI:  InChI=1S/C24H17F6NO3/c25-23(26,27)17-11-15(12-18(13-17)24(28,29)30)10-16-14-34-22(8-6-20(32)7-9-22)31(21(16)33)19-4-2-1-3-5-19/h1-9,11-13,16H,10,14H2

Standard InChI Key:  AUSBKQWPVKTBHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476753

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 481.39

Molecular Weight (Monoisotopic): 481.1113

AlogP: 5.34

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.08

References

1. Venkanna A, Cho KH, Dhorma LP, Kumar DN, Hah JM, Park HG, Kim SY, Kim MH..  (2019)  Chemistry-oriented synthesis (ChOS) and target deconvolution on neuroprotective effect of a novel scaffold, oxaza spiroquinone.,  163  [PMID:30530196] [10.1016/j.ejmech.2018.11.037]

2. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH..  (2022)  Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space.,  227  [PMID:34656041] [10.1016/j.ejmech.2021.113880]

Source

Source(1):

• Scientific Literature