ID: ALA365076

Max Phase: Preclinical

Molecular Formula: C20H21FN4

Molecular Weight: 336.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1

Standard InChI:  InChI=1S/C20H21FN4/c1-25-12-8-16(9-13-25)20-23-18(14-2-4-17(21)5-3-14)19(24-20)15-6-10-22-11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,24)

Standard InChI Key:  XIRXPGXOBQGWNW-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: 336.41

Molecular Weight (Monoisotopic): 336.1750

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.83

CX Basic pKa: 9.03

CX LogP: 2.99

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.20

References

1. Biftu T, Feng D, Ponpipom M, Girotra N, Liang GB, Qian X, Bugianesi R, Simeone J, Chang L, Gurnett A, Liberator P, Dulski P, Leavitt PS, Crumley T, Misura A, Murphy T, Rattray S, Samaras S, Tamas T, Mathew J, Brown C, Thompson D, Schmatz D, Fisher M, Wyvratt M..  (2005)  Synthesis and SAR of 2,3-diarylpyrrole inhibitors of parasite cGMP-dependent protein kinase as novel anticoccidial agents.,  15  (13): [PMID:15922595] [10.1016/j.bmcl.2005.04.060]

Source

Source(1):

• Scientific Literature