ID: ALA5180568

Max Phase: Preclinical

Molecular Formula: C18H20N6O2S

Molecular Weight: 384.47

Representations

Canonical SMILES:  CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1

Standard InChI:  InChI=1S/C18H20N6O2S/c1-11(2)26-13-7-8-14(20-10-13)16-21-18(27-23-16)22-17-15(6-5-9-19-17)24(4)12(3)25/h5-11H,1-4H3,(H,19,21,22,23)

Standard InChI Key:  NOIIUQYBQWFTTJ-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: 384.47

Molecular Weight (Monoisotopic): 384.1368

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 93.13

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.47

CX Basic pKa: 1.60

CX LogP: 2.80

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.91

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