ID: ALA489906

Max Phase: Preclinical

Molecular Formula: C25H25FN4O

Molecular Weight: 416.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCN1CCC(c2ccc3c(-c4ccncn4)c(-c4ccc(F)cc4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C25H25FN4O/c26-20-4-1-18(2-5-20)25-24(22-7-10-27-16-28-22)21-6-3-19(15-23(21)29-25)17-8-11-30(12-9-17)13-14-31/h1-7,10,15-17,29,31H,8-9,11-14H2

Standard InChI Key:  BCYXFERZFSAFEC-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: 416.50

Molecular Weight (Monoisotopic): 416.2012

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 65.04

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa: 8.99

CX LogP: 3.69

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -0.79

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