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

ID: ALA3342867

PubChem CID: 118716714

Max Phase: Preclinical

Molecular Formula: C26H35N3O5S

Molecular Weight: 501.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)O2)CC1

Standard InChI:  InChI=1S/C26H35N3O5S/c1-21-7-9-23(10-8-21)35(30,31)29-13-11-26(12-14-29)33-20-22(34-26)19-27-15-17-28(18-16-27)24-5-3-4-6-25(24)32-2/h3-10,22H,11-20H2,1-2H3

Standard InChI Key:  VQLNHQYXLDPOCF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3342867

   ---

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: 501.65

Molecular Weight (Monoisotopic): 501.2297

AlogP: 2.72

#Rotatable Bonds: 6

Polar Surface Area: 71.55

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 3.86

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -1.26

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