1-(4-(4-Cyclohexylpiperazin-1-yl)butyl)-3,4-dihydroquinolin-2(1H)-one

ID: ALA4581662

PubChem CID: 155561628

Max Phase: Preclinical

Molecular Formula: C23H35N3O

Molecular Weight: 369.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCc2ccccc2N1CCCCN1CCN(C2CCCCC2)CC1

Standard InChI:  InChI=1S/C23H35N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h4-5,8,11,21H,1-3,6-7,9-10,12-19H2

Standard InChI Key:  HZVGBWBVVRIGJW-UHFFFAOYSA-N

Molfile:  

 
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   22.8745  -20.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5864  -20.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3050  -20.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0153  -20.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7338  -20.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4440  -20.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8670  -20.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1584  -20.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4486  -20.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4525  -21.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1524  -19.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8887  -21.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1737  -22.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1780  -22.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8968  -23.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6125  -22.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6047  -22.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5775  -19.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2945  -19.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0065  -19.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0015  -18.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2846  -17.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5726  -18.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581662

   ---

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: 369.55

Molecular Weight (Monoisotopic): 369.2780

AlogP: 3.70

#Rotatable Bonds: 6

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 3.62

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.11

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