ID: ALA5200134

Max Phase: Preclinical

Molecular Formula: C17H18N6OS

Molecular Weight: 354.44

Representations

Canonical SMILES:  CN(C)c1cccnc1Nc1nc(-c2ccc(OC3CC3)cn2)ns1

Standard InChI:  InChI=1S/C17H18N6OS/c1-23(2)14-4-3-9-18-16(14)21-17-20-15(22-25-17)13-8-7-12(10-19-13)24-11-5-6-11/h3-4,7-11H,5-6H2,1-2H3,(H,18,20,21,22)

Standard InChI Key:  HQKFIKGMUDANSS-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: 354.44

Molecular Weight (Monoisotopic): 354.1263

AlogP: 3.35

#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: 3.51

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

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