ID: ALA4450254
Chembl Id: CHEMBL4450254
PubChem CID: 155521075
Max Phase: Preclinical
Molecular Formula: C21H18F2N4O2
Molecular Weight: 396.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ccnnc1)c1cc(N2CC(F)(F)C2)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C21H18F2N4O2/c22-21(23)13-27(14-21)17-6-7-19(29-12-15-4-2-1-3-5-15)18(10-17)20(28)26-16-8-9-24-25-11-16/h1-11H,12-14H2,(H,24,26,28)
Standard InChI Key: WPTCQBXOXHZPDY-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 396.40 | Molecular Weight (Monoisotopic): 396.1398 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.77 | CX Basic pKa: 2.75 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.32 |
| 1. Ding X, Stasi LP, Dai X, Long K, Peng C, Zhao B, Wang H, Sun C, Hu H, Wan Z, Jandu KS, Philps OJ, Chen Y, Wang L, Liu Q, Edge C, Li Y, Dong K, Guan X, Tattersall FD, Reith AD, Ren F.. (2019) 5-Substituted-N-pyridazinylbenzamides as potent and selective LRRK2 inhibitors: Improved brain unbound fraction enables efficacy., 29 (2): [PMID:30522952] [10.1016/j.bmcl.2018.11.054] |
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