N-((2-(1,3-dihydroisobenzofuran-5-yl)-6-(methylthio)imidazo[1,2-b]pyridazin-3-yl)methyl)benzamide

ID: ALA5273865

Chembl Id: CHEMBL5273865

Max Phase: Preclinical

Molecular Formula: C23H20N4O2S

Molecular Weight: 416.51

Names and Identifiers

Canonical SMILES:  CSc1ccc2nc(-c3ccc4c(c3)COC4)c(CNC(=O)c3ccccc3)n2n1

Standard InChI:  InChI=1S/C23H20N4O2S/c1-30-21-10-9-20-25-22(16-7-8-17-13-29-14-18(17)11-16)19(27(20)26-21)12-24-23(28)15-5-3-2-4-6-15/h2-11H,12-14H2,1H3,(H,24,28)

Standard InChI Key:  CBYOHOZEDFWJCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273865

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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

Calculated Properties

Molecular Weight: 416.51

Molecular Weight (Monoisotopic): 416.1307

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.03

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.58

References

1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C..  (2021)  Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review.,  226  [PMID:34607244] [10.1016/j.ejmech.2021.113867]

Source

Source(1):

• Scientific Literature