N-(2-(pyrrolidin-1-yl)pyridin-4-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide

ID: ALA5288498

Chembl Id: CHEMBL5288498

Max Phase: Preclinical

Molecular Formula: C23H19F3N6O

Molecular Weight: 452.44

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccnc(N2CCCC2)c1)c1cnc2ccc(-c3ccccc3C(F)(F)F)nn12

Standard InChI:  InChI=1S/C23H19F3N6O/c24-23(25,26)17-6-2-1-5-16(17)18-7-8-20-28-14-19(32(20)30-18)22(33)29-15-9-10-27-21(13-15)31-11-3-4-12-31/h1-2,5-10,13-14H,3-4,11-12H2,(H,27,29,33)

Standard InChI Key:  GLHJNQJQCJSKSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288498

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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: 452.44

Molecular Weight (Monoisotopic): 452.1572

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 75.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.90

CX LogP: 4.47

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -2.04

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