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

ID: ALA3741305

Chembl Id: CHEMBL3741305

PubChem CID: 127038089

Max Phase: Preclinical

Molecular Formula: C26H31FN2O

Molecular Weight: 406.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FCCn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21

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

Standard InChI Key:  DGIDSZIWWGECRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741305

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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: 9.58

CX LogP: 4.98

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.63

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