ID: ALA5188842

Max Phase: Preclinical

Molecular Formula: C17H16FN3O

Molecular Weight: 297.33

Representations

Canonical SMILES:  CC(C)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C17H16FN3O/c1-10(2)19-17-20-14-8-5-12(9-15(14)21-17)16(22)11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H2,19,20,21)

Standard InChI Key:  PLIGRAOYQXJABZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 297.33

Molecular Weight (Monoisotopic): 297.1277

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.86

CX Basic pKa: 6.10

CX LogP: 3.79

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -1.22

References

1. Hawryluk N, Robinson D, Shen Y, Kyne G, Bedore M, Menon S, Canan S, von Geldern T, Townson S, Gokool S, Ehrens A, Koschel M, Lhermitte-Vallarino N, Martin C, Hoerauf A, Hernandez G, Dalvie D, Specht S, Hübner MP, Scandale I..  (2022)  Discovery of Substituted Di(pyridin-2-yl)-1,2,4-thiadiazol-5-amines as Novel Macrofilaricidal Compounds for the Treatment of Human Filarial Infections.,  65  (16.0): [PMID:35972896] [10.1021/acs.jmedchem.2c00960]

Source

Source(1):

• Scientific Literature