| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760791
Max Phase: Preclinical
Molecular Formula: C11H7BrN4S
Molecular Weight: 307.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Brc1ccc(Sc2ncnc3[nH]cnc23)cc1
Standard InChI: InChI=1S/C11H7BrN4S/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,13,14,15,16)
Standard InChI Key: OJOSGFYMWCITJS-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: 307.18 | Molecular Weight (Monoisotopic): 305.9575 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 2.95 | CX LogP: 3.26 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: -1.20 |
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):