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

ID: ALA3741494

Chembl Id: CHEMBL3741494

PubChem CID: 127037743

Max Phase: Preclinical

Molecular Formula: C34H41F2N3O3

Molecular Weight: 577.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FCCOCCOCCOc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1

Standard InChI:  InChI=1S/C34H41F2N3O3/c35-16-22-40-23-24-41-25-26-42-32-14-12-30(13-15-32)38-20-18-37(19-21-38)17-4-3-5-28-27-39(31-10-8-29(36)9-11-31)34-7-2-1-6-33(28)34/h1-2,6-15,27H,3-5,16-26H2

Standard InChI Key:  HNJLDLZXLNMYGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3741494

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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: 577.72

Molecular Weight (Monoisotopic): 577.3116

AlogP: 6.30

#Rotatable Bonds: 16

Polar Surface Area: 39.10

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.59

CX LogP: 6.90

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.16

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