2-(4-(2-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-indol-6-yl)piperidin-1-yl)ethanol

ID: ALA491503

Chembl Id: CHEMBL491503

PubChem CID: 44565093

Max Phase: Preclinical

Molecular Formula: C26H26FN3O

Molecular Weight: 415.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCN1CCC(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C26H26FN3O/c27-22-4-1-20(2-5-22)26-25(19-7-11-28-12-8-19)23-6-3-21(17-24(23)29-26)18-9-13-30(14-10-18)15-16-31/h1-8,11-12,17-18,29,31H,9-10,13-16H2

Standard InChI Key:  XSXZCGAGBCHSBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA491503

   2-(4-(2-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-indol-6-yl)piperidin-1-yl)ethanol

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: 415.51

Molecular Weight (Monoisotopic): 415.2060

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 52.15

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 4.01

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.66

References

1. Scribner A, Moore JA, Ouvry G, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T..  (2009)  Synthesis and biological activity of anticoccidial agents: 2,3-diarylindoles.,  19  (5): [PMID:19195883] [10.1016/j.bmcl.2009.01.001]

Source

Source(1):

• Scientific Literature