ID: ALA1821806
Chembl Id: CHEMBL1821806
Cas Number: 1321991-87-0
PubChem CID: 53465790
Max Phase: Preclinical
Molecular Formula: C15H11ClN2
Molecular Weight: 254.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc2cc(-c3ccc(Cl)cc3)ccc2n1
Standard InChI: InChI=1S/C15H11ClN2/c16-13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(17)18-14/h1-9H,(H2,17,18)
Standard InChI Key: CAWHKPJUIVRGRJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 254.72 | Molecular Weight (Monoisotopic): 254.0611 | AlogP: 4.14 | #Rotatable Bonds: 1 |
| 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: 6.10 | CX LogP: 4.15 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.53 |
| 1. Cheng Y, Judd TC, Bartberger MD, Brown J, Chen K, Fremeau RT, Hickman D, Hitchcock SA, Jordan B, Li V, Lopez P, Louie SW, Luo Y, Michelsen K, Nixey T, Powers TS, Rattan C, Sickmier EA, St Jean DJ, Wahl RC, Wen PH, Wood S.. (2011) From fragment screening to in vivo efficacy: optimization of a series of 2-aminoquinolines as potent inhibitors of beta-site amyloid precursor protein cleaving enzyme 1 (BACE1)., 54 (16): [PMID:21707077] [10.1021/jm200544q] |
| 2. 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] |
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