ID: ALA3735077

Max Phase: Preclinical

Molecular Formula: C23H22N6O2

Molecular Weight: 414.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4cccnc4)n3n2)CC1

Standard InChI:  InChI=1S/C23H22N6O2/c1-27-10-12-28(13-11-27)20-8-7-19-25-21(17-5-2-6-18-23(17)31-15-30-18)22(29(19)26-20)16-4-3-9-24-14-16/h2-9,14H,10-13,15H2,1H3

Standard InChI Key:  JXSPMVJUQGQTOQ-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: 414.47

Molecular Weight (Monoisotopic): 414.1804

AlogP: 2.94

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.31

CX LogP: 3.21

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.36

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