ID: ALA5202560

Max Phase: Preclinical

Molecular Formula: C14H13N5OS

Molecular Weight: 299.36

Representations

Canonical SMILES:  COc1cccnc1Nc1nc(-c2cc(C)ccn2)ns1

Standard InChI:  InChI=1S/C14H13N5OS/c1-9-5-7-15-10(8-9)12-17-14(21-19-12)18-13-11(20-2)4-3-6-16-13/h3-8H,1-2H3,(H,16,17,18,19)

Standard InChI Key:  LQCQPYNBYHHXBK-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: 299.36

Molecular Weight (Monoisotopic): 299.0841

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 72.82

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.06

CX Basic pKa: 1.97

CX LogP: 3.37

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

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