3-(5-fluoro-3-methylbenzo[b]thiophen-2-yl)-2,6-dimethyl-8-(pentan-3-yl)imidazo[1,2-b]pyridazine

ID: ALA5269179

Chembl Id: CHEMBL5269179

Max Phase: Preclinical

Molecular Formula: C22H24FN3S

Molecular Weight: 381.52

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc(C)nn2c(-c3sc4ccc(F)cc4c3C)c(C)nc12

Standard InChI:  InChI=1S/C22H24FN3S/c1-6-15(7-2)18-10-12(3)25-26-20(14(5)24-22(18)26)21-13(4)17-11-16(23)8-9-19(17)27-21/h8-11,15H,6-7H2,1-5H3

Standard InChI Key:  KLEWJNWOSJPOGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269179

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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: 381.52

Molecular Weight (Monoisotopic): 381.1675

AlogP: 6.58

#Rotatable Bonds: 4

Polar Surface Area: 30.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.86

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.53

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