ID: ALA5308484
Chembl Id: CHEMBL5308484
Max Phase: Preclinical
Molecular Formula: C14H10Cl2N2
Molecular Weight: 277.15
Associated Items:
Canonical SMILES: Clc1cccc(/C=N/C=N/c2cccc(Cl)c2)c1
Standard InChI: InChI=1S/C14H10Cl2N2/c15-12-4-1-3-11(7-12)9-17-10-18-14-6-2-5-13(16)8-14/h1-10H/b17-9+,18-10+
Standard InChI Key: IVDUVYRBLGSJAO-BEQMOXJMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 277.15 | Molecular Weight (Monoisotopic): 276.0221 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.72 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: -1.05 |
| 1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
Source(1):
