ID: ALA5176964

Max Phase: Preclinical

Molecular Formula: C17H20N6OS

Molecular Weight: 356.46

Representations

Canonical SMILES:  CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1

Standard InChI:  InChI=1S/C17H20N6OS/c1-11(2)24-12-7-8-13(19-10-12)15-20-17(25-22-15)21-16-14(23(3)4)6-5-9-18-16/h5-11H,1-4H3,(H,18,20,21,22)

Standard InChI Key:  NYDIIINCGJYCSI-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: 356.46

Molecular Weight (Monoisotopic): 356.1419

AlogP: 3.59

#Rotatable Bonds: 6

Polar Surface Area: 76.06

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.89

CX Basic pKa: 3.10

CX LogP: 3.84

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.92

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