ID: ALA5278638
Chembl Id: CHEMBL5278638
Max Phase: Preclinical
Molecular Formula: C19H15N5O2
Molecular Weight: 345.36
Associated Items:
Canonical SMILES: COc1cncc(NC(=O)c2ccnn3cc(-c4ccccc4)nc23)c1
Standard InChI: InChI=1S/C19H15N5O2/c1-26-15-9-14(10-20-11-15)22-19(25)16-7-8-21-24-12-17(23-18(16)24)13-5-3-2-4-6-13/h2-12H,1H3,(H,22,25)
Standard InChI Key: FSDWOHNRBITTOF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 345.36 | Molecular Weight (Monoisotopic): 345.1226 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.01 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.92 |
| 1. Hartz RA, Ahuja VT, Sivaprakasam P, Xiao H, Krause CM, Clarke WJ, Kish K, Lewis H, Szapiel N, Ravirala R, Mutalik S, Nakmode D, Shah D, Burton CR, Macor JE, Dubowchik GM.. (2023) Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2-b]pyridazines as Glycogen Synthase Kinase-3β (GSK-3β) Inhibitors., 66 (6): [PMID:36950863] [10.1021/acs.jmedchem.3c00133] |
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