ID: ALA3735309

Max Phase: Preclinical

Molecular Formula: C18H12N4O2

Molecular Weight: 316.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cc2c(c(-c3nc4cccnn4c3-c3ccncc3)c1)OCO2

Standard InChI:  InChI=1S/C18H12N4O2/c1-3-13(18-14(4-1)23-11-24-18)16-17(12-6-9-19-10-7-12)22-15(21-16)5-2-8-20-22/h1-10H,11H2

Standard InChI Key:  MBSLKTPFDORDOH-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: 316.32

Molecular Weight (Monoisotopic): 316.0960

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.43

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -1.02

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