2-((1-(3,4-difluorobenzyl)-1,7-diazaspiro[4.4]nonan-7-yl)methyl)imidazo[1,2-a]pyridine

ID: ALA5269586

Chembl Id: CHEMBL5269586

Max Phase: Preclinical

Molecular Formula: C22H24F2N4

Molecular Weight: 382.46

Names and Identifiers

Canonical SMILES:  Fc1ccc(CN2CCCC23CCN(Cc2cn4ccccc4n2)C3)cc1F

Standard InChI:  InChI=1S/C22H24F2N4/c23-19-6-5-17(12-20(19)24)13-28-10-3-7-22(28)8-11-26(16-22)14-18-15-27-9-2-1-4-21(27)25-18/h1-2,4-6,9,12,15H,3,7-8,10-11,13-14,16H2

Standard InChI Key:  MZEWTMVKHJXAGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269586

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.46

Molecular Weight (Monoisotopic): 382.1969

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 23.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.92

CX LogP: 3.09

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -2.04

References

1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature