6-Methoxy-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine

ID: ALA4098107

Chembl Id: CHEMBL4098107

PubChem CID: 137661355

Max Phase: Preclinical

Molecular Formula: C14H10F3N3O

Molecular Weight: 293.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1

Standard InChI:  InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3

Standard InChI Key:  UIQXQUINYXMORH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098107

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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: 293.25

Molecular Weight (Monoisotopic): 293.0776

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 39.42

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -2.04

References

1. Bendjeddou LZ, Loaëc N, Villiers B, Prina E, Späth GF, Galons H, Meijer L, Oumata N..  (2017)  Exploration of the imidazo[1,2-b]pyridazine scaffold as a protein kinase inhibitor.,  125  [PMID:27721154] [10.1016/j.ejmech.2016.09.064]

Source

Source(1):

• Scientific Literature