| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763745
Max Phase: Preclinical
Molecular Formula: C20H16Cl2N4S
Molecular Weight: 415.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1CCSc1ncnc2c1ncn2Cc1ccccc1Cl
Standard InChI: InChI=1S/C20H16Cl2N4S/c21-16-7-3-1-5-14(16)9-10-27-20-18-19(23-12-24-20)26(13-25-18)11-15-6-2-4-8-17(15)22/h1-8,12-13H,9-11H2
Standard InChI Key: IBAQPXBXKVTMDO-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: 415.35 | Molecular Weight (Monoisotopic): 414.0473 | AlogP: 5.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.05 | CX LogP: 5.99 | CX LogD: 5.99 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: -1.53 |
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):