3-[3-(Furan-3-yl)phenyl]-2-tert-butyl-6-(thien-3-yl)imidazo[1,2-b]pyridazine

ID: ALA2393002

PubChem CID: 71698358

Max Phase: Preclinical

Molecular Formula: C24H21N3OS

Molecular Weight: 399.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1nc2ccc(-c3ccsc3)nn2c1-c1cccc(-c2ccoc2)c1

Standard InChI:  InChI=1S/C24H21N3OS/c1-24(2,3)23-22(17-6-4-5-16(13-17)18-9-11-28-14-18)27-21(25-23)8-7-20(26-27)19-10-12-29-15-19/h4-15H,1-3H3

Standard InChI Key:  PWZZUVSUYNDPIW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2393002

   2-Tert-butyl-3-[3-(3-furyl)phenyl]-6-(3-thienyl)imidazo[1,2-b]pyridazine

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

Calculated Properties

Molecular Weight: 399.52

Molecular Weight (Monoisotopic): 399.1405

AlogP: 6.68

#Rotatable Bonds: 3

Polar Surface Area: 43.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.49

References

1. Enguehard-Gueiffier C, Musiu S, Henry N, Véron JB, Mavel S, Neyts J, Leyssen P, Paeshuyse J, Gueiffier A..  (2013)  3-Biphenylimidazo[1,2-a]pyridines or [1,2-b]pyridazines and analogues, novel Flaviviridae inhibitors.,  64  [PMID:23665801] [10.1016/j.ejmech.2013.03.054]

Source

Source(1):

• Scientific Literature