| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194125
Max Phase: Preclinical
Molecular Formula: C19H12Cl2N4O
Molecular Weight: 383.24
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Nc2ncnc3[nH]ccc23)cc1)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C19H12Cl2N4O/c20-15-6-3-12(9-16(15)21)17(26)11-1-4-13(5-2-11)25-19-14-7-8-22-18(14)23-10-24-19/h1-10H,(H2,22,23,24,25)
Standard InChI Key: DQFVQMYADQFLON-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: 383.24 | Molecular Weight (Monoisotopic): 382.0388 | AlogP: 5.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 5.48 | CX LogP: 5.22 | CX LogD: 5.21 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.15 |
References
| 1. Nozal V, Martínez-González L, Gomez-Almeria M, Gonzalo-Consuegra C, Santana P, Chaikuad A, Pérez-Cuevas E, Knapp S, Lietha D, Ramírez D, Petralla S, Monti B, Gil C, Martín-Requero A, Palomo V, de Lago E, Martinez A, Martinez A.. (2022) TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy., 65 (2.0): [PMID:34978799] [10.1021/acs.jmedchem.1c01942] |
Source
Source(1):