3-[4-(5,6-Dimethoxyisoindolin-2-yl)butyl]-1-(4-fluorophenyl)-1H-indole

ID: ALA3739449

Chembl Id: CHEMBL3739449

PubChem CID: 127038823

Max Phase: Preclinical

Molecular Formula: C28H29FN2O2

Molecular Weight: 444.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)C2

Standard InChI:  InChI=1S/C28H29FN2O2/c1-32-27-15-21-17-30(18-22(21)16-28(27)33-2)14-6-5-7-20-19-31(24-12-10-23(29)11-13-24)26-9-4-3-8-25(20)26/h3-4,8-13,15-16,19H,5-7,14,17-18H2,1-2H3

Standard InChI Key:  LFGGJVUOGAFMML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3739449

   ---

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: 444.55

Molecular Weight (Monoisotopic): 444.2213

AlogP: 6.13

#Rotatable Bonds: 8

Polar Surface Area: 26.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.55

CX LogP: 6.38

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.87

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