ID: ALA5206302

Max Phase: Preclinical

Molecular Formula: C13H11N5OS

Molecular Weight: 285.33

Representations

Canonical SMILES:  COc1ccc(Nc2nc(-c3ccccn3)ns2)nc1

Standard InChI:  InChI=1S/C13H11N5OS/c1-19-9-5-6-11(15-8-9)16-13-17-12(18-20-13)10-4-2-3-7-14-10/h2-8H,1H3,(H,15,16,17,18)

Standard InChI Key:  APKDVSXQQFZYAY-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: 285.33

Molecular Weight (Monoisotopic): 285.0684

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 72.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.67

CX Basic pKa: 2.12

CX LogP: 2.87

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -2.04

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