| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290581
Max Phase: Preclinical
Molecular Formula: C20H22N6O2
Molecular Weight: 378.44
Associated Items:
Representations
Canonical SMILES: CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)c(N2CCOCC2)n1
Standard InChI: InChI=1S/C20H22N6O2/c1-20(2,27)6-3-14-13-16-15(18(23-14)25-9-11-28-12-10-25)5-8-26(16)17-4-7-22-19(21)24-17/h4-5,7-8,13,27H,9-12H2,1-2H3,(H2,21,22,24)
Standard InChI Key: IEVIJNDAXLTTLR-UHFFFAOYSA-N
Associated Targets(Human)
Tau-tubulin kinase 1 179 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 378.44 | Molecular Weight (Monoisotopic): 378.1804 | AlogP: 1.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 7.00 | CX LogP: 2.53 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.08 |
References
| 1. Halkina T, Henderson JL, Lin EY, Himmelbauer MK, Jones JH, Nevalainen M, Feng J, King K, Rooney M, Johnson JL, Marcotte DJ, Chodaparambil JV, Kumar PR, Patterson TA, Murugan P, Schuman E, Wong L, Hesson T, Lamore S, Bao C, Calhoun M, Certo H, Amaral B, Dillon GM, Gilfillan R, de Turiso FG.. (2021) Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo., 64 (9.0): [PMID:33944571] [10.1021/acs.jmedchem.1c00382] |
Source
Source(1):