ID: ALA5197410

Max Phase: Preclinical

Molecular Formula: C16H14F3N5S

Molecular Weight: 365.38

Representations

Canonical SMILES:  CC(C)c1ccnc(-c2nsc(Nc3ncccc3C(F)(F)F)n2)c1

Standard InChI:  InChI=1S/C16H14F3N5S/c1-9(2)10-5-7-20-12(8-10)14-23-15(25-24-14)22-13-11(16(17,18)19)4-3-6-21-13/h3-9H,1-2H3,(H,21,22,23,24)

Standard InChI Key:  WWBXMZOBCNYJKP-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: 365.38

Molecular Weight (Monoisotopic): 365.0922

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 63.59

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.51

CX Basic pKa: 1.27

CX LogP: 5.18

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.59

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