| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4528881
Max Phase: Preclinical
Molecular Formula: C19H23BrN6O
Molecular Weight: 431.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(N)CCC(Nc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1
Standard InChI: InChI=1S/C19H23BrN6O/c1-19(21)5-2-13(3-6-19)24-16-4-7-26-17(16)18(22-11-23-26)25-14-8-12(20)9-15(27)10-14/h4,7-11,13,24,27H,2-3,5-6,21H2,1H3,(H,22,23,25)
Standard InChI Key: OPHQVUNMCJRXJP-UHFFFAOYSA-N
Associated Targets(Human)
Tau-tubulin kinase 2 107 Activities
Tau-tubulin kinase 1 179 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 431.34 | Molecular Weight (Monoisotopic): 430.1117 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.50 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 10.70 | CX LogP: 2.36 | CX LogD: 0.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.66 |
References
| 1. Nozal V, Martinez A.. (2019) Tau Tubulin Kinase 1 (TTBK1), a new player in the fight against neurodegenerative diseases., 161 [PMID:30342424] [10.1016/j.ejmech.2018.10.030] |
Source
Source(1):