ID: ALA5279863
Chembl Id: CHEMBL5279863
Max Phase: Preclinical
Molecular Formula: C21H23N5O2
Molecular Weight: 377.45
Associated Items:
Canonical SMILES: CC(C)(O)C#Cc1cc2c(cn1)c(C1CCOCC1)cn2-c1ccnc(N)n1
Standard InChI: InChI=1S/C21H23N5O2/c1-21(2,27)7-3-15-11-18-16(12-24-15)17(14-5-9-28-10-6-14)13-26(18)19-4-8-23-20(22)25-19/h4,8,11-14,27H,5-6,9-10H2,1-2H3,(H2,22,23,25)
Standard InChI Key: LBUHKZDYNWJSLH-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: 377.45 | Molecular Weight (Monoisotopic): 377.1852 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.62 | CX Basic pKa: 6.26 | CX LogP: 2.47 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -0.47 |
| 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(1):
