ID: ALA207971

Max Phase: Preclinical

Molecular Formula: C23H23FN6

Molecular Weight: 402.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1

Standard InChI:  InChI=1S/C23H23FN6/c1-29-11-7-15(8-12-29)17-9-13-30-20(14-17)28-21(16-2-4-18(24)5-3-16)22(30)19-6-10-26-23(25)27-19/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H2,25,26,27)

Standard InChI Key:  RVEPECICCMOVHO-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: 402.48

Molecular Weight (Monoisotopic): 402.1968

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 72.34

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 3.30

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.08

References

1. Biftu T, Feng D, Fisher M, Liang GB, Qian X, Scribner A, Dennis R, Lee S, Liberator PA, Brown C, Gurnett A, Leavitt PS, Thompson D, Mathew J, Misura A, Samaras S, Tamas T, Sina JF, McNulty KA, McKnight CG, Schmatz DM, Wyvratt M..  (2006)  Synthesis and SAR studies of very potent imidazopyridine antiprotozoal agents.,  16  (9): [PMID:16464591] [10.1016/j.bmcl.2006.01.092]

2. 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]

3. Scribner A, Dennis R, Lee S, Ouvry G, Perrey D, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T..  (2008)  Synthesis and biological activity of imidazopyridine anticoccidial agents: Part II.,  43  (6): [PMID:17981367] [10.1016/j.ejmech.2007.09.013]

Source

Source(1):

• Scientific Literature