6-chloro-2-methyl-3-((phenethylthio)methyl)imidazo[1,2-b]pyridazine

ID: ALA5286640

Max Phase: Preclinical

Molecular Formula: C16H16ClN3S

Molecular Weight: 317.85

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(Cl)nn2c1CSCCc1ccccc1

Standard InChI:  InChI=1S/C16H16ClN3S/c1-12-14(20-16(18-12)8-7-15(17)19-20)11-21-10-9-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3

Standard InChI Key:  IVCZJHDPAMECQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.4034    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    2.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    1.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    3.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.6679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    0.4486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  2  0
  4  8  1  0
  8  9  2  0
  9  7  1  0
  9 10  1  0
 11  8  1  0
  6 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5286640

    ---

Associated Targets(non-human)

Cytomegalovirus (1023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 317.85Molecular Weight (Monoisotopic): 317.0753AlogP: 4.17#Rotatable Bonds: 5
Polar Surface Area: 30.19Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.85CX LogP: 4.15CX LogD: 4.15
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.66Np Likeness Score: -1.76

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