ID: ALA5208848

Max Phase: Preclinical

Molecular Formula: C17H16N6OS

Molecular Weight: 352.42

Representations

Canonical SMILES:  Cc1cccnc1Nc1nc(-c2cc(C#N)c(OC(C)C)cn2)ns1

Standard InChI:  InChI=1S/C17H16N6OS/c1-10(2)24-14-9-20-13(7-12(14)8-18)16-22-17(25-23-16)21-15-11(3)5-4-6-19-15/h4-7,9-10H,1-3H3,(H,19,21,22,23)

Standard InChI Key:  LYYLJSJCKNSTGL-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: 352.42

Molecular Weight (Monoisotopic): 352.1106

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 96.61

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.50

CX Basic pKa: 3.17

CX LogP: 3.99

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.84

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