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ID: ALA5282319
Max Phase: Preclinical
Molecular Formula: C22H20N6O2
Molecular Weight: 400.44
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cnccc1N1CCOCC1)c1ccnn2cc(-c3ccccc3)nc12
Standard InChI: InChI=1S/C22H20N6O2/c29-22(26-18-14-23-8-7-20(18)27-10-12-30-13-11-27)17-6-9-24-28-15-19(25-21(17)28)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,26,29)
Standard InChI Key: KZAWBYUYDLDFQY-UHFFFAOYSA-N
Associated Targets(Human)
GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 400.44 | Molecular Weight (Monoisotopic): 400.1648 | AlogP: 2.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.98 | CX LogP: 2.45 | CX LogD: 1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.93 |
References
| 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] |
Source
Source(1):