N,N-diethyl-3-(5-fluoro-3-methylbenzo[b]thiophen-2-yl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-amine

ID: ALA5280146

Chembl Id: CHEMBL5280146

Max Phase: Preclinical

Molecular Formula: C21H23FN4S

Molecular Weight: 382.51

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H23FN4S/c1-6-25(7-2)17-10-12(3)24-26-19(14(5)23-21(17)26)20-13(4)16-11-15(22)8-9-18(16)27-20/h8-11H,6-7H2,1-5H3

Standard InChI Key:  BVGLILGTQWNXRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280146

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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: 382.51

Molecular Weight (Monoisotopic): 382.1627

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 33.43

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.00

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.93

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