8-(Benzenesulfonyl)-2-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-1,4-dioxa-8-azaspiro[4.5]decane

ID: ALA3342866

PubChem CID: 118716713

Max Phase: Preclinical

Molecular Formula: C25H33N3O5S

Molecular Weight: 487.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccccc4)CC3)O2)CC1

Standard InChI:  InChI=1S/C25H33N3O5S/c1-31-24-10-6-5-9-23(24)27-17-15-26(16-18-27)19-21-20-32-25(33-21)11-13-28(14-12-25)34(29,30)22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3

Standard InChI Key:  BVRXELLJAMJMOD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.8950  -14.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5793  -16.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3342866

   ---

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: 487.62

Molecular Weight (Monoisotopic): 487.2141

AlogP: 2.41

#Rotatable Bonds: 6

Polar Surface Area: 71.55

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 3.35

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -1.21

References

1. Franchini S, Battisti UM, Baraldi A, Prandi A, Fossa P, Cichero E, Tait A, Sorbi C, Marucci G, Cilia A, Pirona L, Brasili L..  (2014)  Structure-affinity/activity relationships of 1,4-dioxa-spiro[4.5]decane based ligands at α1 and 5-HT1A receptors.,  87  [PMID:25261823] [10.1016/j.ejmech.2014.09.070]

Source

Source(1):

• Scientific Literature