1-(4-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)butyl)-3,4-dihydroquinolin-2(1H)-one

ID: ALA4459690

PubChem CID: 155527298

Max Phase: Preclinical

Molecular Formula: C25H30N2O2

Molecular Weight: 390.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCc2ccccc2N1CCCCN1CCC2(CC1)OCc1ccccc12

Standard InChI:  InChI=1S/C25H30N2O2/c28-24-12-11-20-7-2-4-10-23(20)27(24)16-6-5-15-26-17-13-25(14-18-26)22-9-3-1-8-21(22)19-29-25/h1-4,7-10H,5-6,11-19H2

Standard InChI Key:  XBIRXZARTAHLFW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.9443  -20.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6574  -19.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3770  -20.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2211  -19.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6834  -22.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6756  -21.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1858  -18.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7349  -19.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1082  -19.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9282  -19.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3733  -19.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0017  -18.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
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 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459690

   ---

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: 390.53

Molecular Weight (Monoisotopic): 390.2307

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 3.34

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -0.58

References

1. Zampieri D, Fortuna S, Calabretti A, Romano M, Menegazzi R, Schepmann D, Wünsch B, Collina S, Zanon D, Mamolo MG..  (2019)  Discovery of new potent dual sigma receptor/GluN2b ligands with antioxidant property as neuroprotective agents.,  180  [PMID:31319263] [10.1016/j.ejmech.2019.07.012]

Source

Source(1):

• Scientific Literature