ID: ALA3735817

Max Phase: Preclinical

Molecular Formula: C26H24N6S

Molecular Weight: 452.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ccc3nc(-c4cccc(-c5cccs5)c4)c(-c4ccncc4)n3n2)CC1

Standard InChI:  InChI=1S/C26H24N6S/c1-30-13-15-31(16-14-30)24-8-7-23-28-25(26(32(23)29-24)19-9-11-27-12-10-19)21-5-2-4-20(18-21)22-6-3-17-33-22/h2-12,17-18H,13-16H2,1H3

Standard InChI Key:  OGBWSKFFKIHDAT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 452.59

Molecular Weight (Monoisotopic): 452.1783

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.31

CX LogP: 5.01

CX LogD: 4.75

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.96

References

1. Moine E, Dimier-Poisson I, Enguehard-Gueiffier C, Logé C, Pénichon M, Moiré N, Delehouzé C, Foll-Josselin B, Ruchaud S, Bach S, Gueiffier A, Debierre-Grockiego F, Denevault-Sabourin C..  (2015)  Development of new highly potent imidazo[1,2-b]pyridazines targeting Toxoplasma gondii calcium-dependent protein kinase 1.,  105  [PMID:26479029] [10.1016/j.ejmech.2015.10.004]

Source

Source(1):

• Scientific Literature