ID: ALA5189355

Max Phase: Preclinical

Molecular Formula: C16H17N5OS

Molecular Weight: 327.41

Representations

Canonical SMILES:  Cc1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1

Standard InChI:  InChI=1S/C16H17N5OS/c1-10(2)22-12-6-7-13(18-9-12)15-20-16(23-21-15)19-14-11(3)5-4-8-17-14/h4-10H,1-3H3,(H,17,19,20,21)

Standard InChI Key:  IYOSZTMOGCTSQK-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: 327.41

Molecular Weight (Monoisotopic): 327.1154

AlogP: 3.83

#Rotatable Bonds: 5

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: 6.50

CX Basic pKa: 3.18

CX LogP: 4.13

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.95

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