| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781617
Max Phase: Preclinical
Molecular Formula: C13H9BrN4OS
Molecular Weight: 349.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ncnc2[nH]cnc12)c1ccc(Br)cc1
Standard InChI: InChI=1S/C13H9BrN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18)
Standard InChI Key: FJSCLTNZZSBMCX-UHFFFAOYSA-N
Associated Targets(Human)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 451 Activities
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: 349.21 | Molecular Weight (Monoisotopic): 347.9680 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 3.50 | CX LogP: 2.62 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: -1.39 |
References
| 1. Rojas-Prats E,Martinez-Gonzalez L,Gonzalo-Consuegra C,Liachko NF,Perez C,Ramírez D,Kraemer BC,Martin-Requero Á,Perez DI,Gil C,de Lago E,Martinez A. (2021) Targeting nuclear protein TDP-43 by cell division cycle kinase 7 inhibitors: A new therapeutic approach for amyotrophic lateral sclerosis., 210 [PMID:33139113] [10.1016/j.ejmech.2020.112968] |
Source
Source(1):