3-(4-{4-[3-(2-Fluoroethoxy)phenyl]piperazin-1-yl}butyl)-1-(4-fluorophenyl)-1H-indole

ID: ALA3739531

Chembl Id: CHEMBL3739531

PubChem CID: 127037744

Max Phase: Preclinical

Molecular Formula: C30H33F2N3O

Molecular Weight: 489.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FCCOc1cccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)c1

Standard InChI:  InChI=1S/C30H33F2N3O/c31-15-21-36-28-8-5-7-27(22-28)34-19-17-33(18-20-34)16-4-3-6-24-23-35(26-13-11-25(32)12-14-26)30-10-2-1-9-29(24)30/h1-2,5,7-14,22-23H,3-4,6,15-21H2

Standard InChI Key:  YLQJSAWEZHUABF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739531

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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: 489.61

Molecular Weight (Monoisotopic): 489.2592

AlogP: 6.26

#Rotatable Bonds: 10

Polar Surface Area: 20.64

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 7.00

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.34

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