ID: ALA491503

Max Phase: Preclinical

Molecular Formula: C26H26FN3O

Molecular Weight: 415.51

Molecule Type: Small molecule

Representations

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

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

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