ID: ALA5202623

Max Phase: Preclinical

Molecular Formula: C15H16N6OS

Molecular Weight: 328.40

Representations

Canonical SMILES:  Cc1cccnc1Nc1nc(-c2cnc(OC(C)C)cn2)ns1

Standard InChI:  InChI=1S/C15H16N6OS/c1-9(2)22-12-8-17-11(7-18-12)14-20-15(23-21-14)19-13-10(3)5-4-6-16-13/h4-9H,1-3H3,(H,16,19,20,21)

Standard InChI Key:  QZVVIEGHBUTAFU-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: 328.40

Molecular Weight (Monoisotopic): 328.1106

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 85.71

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.47

CX Basic pKa: 3.17

CX LogP: 3.53

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.97

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