| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798875
Max Phase: Preclinical
Molecular Formula: C12H9N5O2S
Molecular Weight: 287.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CSc2ncnc3[nH]cnc23)cc1
Standard InChI: InChI=1S/C12H9N5O2S/c18-17(19)9-3-1-8(2-4-9)5-20-12-10-11(14-6-13-10)15-7-16-12/h1-4,6-7H,5H2,(H,13,14,15,16)
Standard InChI Key: UBRDHOJAHBCLCW-UHFFFAOYSA-N
Associated Targets(Human)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 451 Activities
Cell division cycle 7-related protein kinase 1385 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 287.30 | Molecular Weight (Monoisotopic): 287.0477 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 3.54 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.34 | Np Likeness Score: -1.64 |
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):