ID: ALA4461653
Chembl Id: CHEMBL4461653
Cas Number: 20151-42-2
PubChem CID: 14067407
Max Phase: Preclinical
Molecular Formula: C9H7ClN2
Molecular Weight: 178.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1cc(Cl)c2ccccc2n1
Standard InChI: InChI=1S/C9H7ClN2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,(H2,11,12)
Standard InChI Key: WHFKEBBQPCDRND-UHFFFAOYSA-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: Unknown | 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: 178.62 | Molecular Weight (Monoisotopic): 178.0298 | AlogP: 2.47 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.08 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.67 | Np Likeness Score: -0.68 |
| 1. Solbak SMØ, Zang J, Narayanan D, Høj LJ, Bucciarelli S, Softley C, Meier S, Langkilde AE, Gotfredsen CH, Sattler M, Bach A.. (2020) Developing Inhibitors of the p47phox-p22phox Protein-Protein Interaction by Fragment-Based Drug Discovery., 63 (3): [PMID:31922756] [10.1021/acs.jmedchem.9b01492] |
Source(1):
