1'-{4-[3-(2-Fluoroethyl)-1H-indol-1-yl]butyl}-3H-spiro[isobenzofuran-1,4'-piperidine]

ID: ALA3741752

Chembl Id: CHEMBL3741752

PubChem CID: 127039150

Max Phase: Preclinical

Molecular Formula: C26H31FN2O

Molecular Weight: 406.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FCCc1cn(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc12

Standard InChI:  InChI=1S/C26H31FN2O/c27-14-11-21-19-29(25-10-4-2-8-23(21)25)16-6-5-15-28-17-12-26(13-18-28)24-9-3-1-7-22(24)20-30-26/h1-4,7-10,19H,5-6,11-18,20H2

Standard InChI Key:  KYNUEONIFJMYQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741752

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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: 406.55

Molecular Weight (Monoisotopic): 406.2420

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 17.40

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.49

CX LogP: 4.66

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.72

References

1. Xie F, Kniess T, Neuber C, Deuther-Conrad W, Mamat C, Lieberman BP, Liu B, Mach RH, Brust P, Steinbach J, Pietzsch J, Jia H.  (2015)  Novel indole-based sigma-2 receptor ligands: synthesis, structureaffinity relationship and antiproliferative activity,  6  (6): [10.1039/C5MD00079C]

Source

Source(1):

• Scientific Literature