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

ID: ALA3342870

PubChem CID: 118716717

Max Phase: Preclinical

Molecular Formula: C25H32N4O7S

Molecular Weight: 532.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1

Standard InChI:  InChI=1S/C25H32N4O7S/c1-34-24-5-3-2-4-23(24)27-16-14-26(15-17-27)18-21-19-35-25(36-21)10-12-28(13-11-25)37(32,33)22-8-6-20(7-9-22)29(30)31/h2-9,21H,10-19H2,1H3

Standard InChI Key:  KTBIQCRMHWZGGG-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  35   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3342870

   ---

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: 532.62

Molecular Weight (Monoisotopic): 532.1992

AlogP: 2.32

#Rotatable Bonds: 7

Polar Surface Area: 114.69

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 3.29

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.39

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