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ID: ALA2326726
Max Phase: Preclinical
Molecular Formula: C13H16ClF3N6O
Molecular Weight: 364.76
Molecule Type: Small molecule
Associated Items:
ID: ALA2326726
Max Phase: Preclinical
Molecular Formula: C13H16ClF3N6O
Molecular Weight: 364.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
Standard InChI: InChI=1S/C13H16ClF3N6O/c1-12(2,24)6-23-9(14)8(5-20-23)21-11-19-4-7(13(15,16)17)10(18-3)22-11/h4-5,24H,6H2,1-3H3,(H2,18,19,21,22)
Standard InChI Key: IKBCWJODRQLGHR-UHFFFAOYSA-N
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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 |
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Molecular Weight: 364.76 | Molecular Weight (Monoisotopic): 364.1026 | AlogP: 2.90 | #Rotatable Bonds: 5 |
Polar Surface Area: 87.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.18 | CX Basic pKa: 2.97 | CX LogP: 1.87 | CX LogD: 1.86 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.31 |
1. Chan BK, Estrada AA, Chen H, Atherall J, Baker-Glenn C, Beresford A, Burdick DJ, Chambers M, Dominguez SL, Drummond J, Gill A, Kleinheinz T, Le Pichon CE, Medhurst AD, Liu X, Moffat JG, Nash K, Scearce-Levie K, Sheng Z, Shore DG, Van de Poël H, Zhang S, Zhu H, Sweeney ZK.. (2013) Discovery of a Highly Selective, Brain-Penetrant Aminopyrazole LRRK2 Inhibitor., 4 (1): [PMID:24900567] [10.1021/ml3003007] |
2. Estrada AA, Chan BK, Baker-Glenn C, Beresford A, Burdick DJ, Chambers M, Chen H, Dominguez SL, Dotson J, Drummond J, Flagella M, Fuji R, Gill A, Halladay J, Harris SF, Heffron TP, Kleinheinz T, Lee DW, Le Pichon CE, Liu X, Lyssikatos JP, Medhurst AD, Moffat JG, Nash K, Scearce-Levie K, Sheng Z, Shore DG, Wong S, Zhang S, Zhang X, Zhu H, Sweeney ZK.. (2014) Discovery of highly potent, selective, and brain-penetrant aminopyrazole leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors., 57 (3): [PMID:24354345] [10.1021/jm401654j] |
3. Gancia E, De Groot M, Burton B, Clark DE.. (2017) Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods., 27 (11): [PMID:28408230] [10.1016/j.bmcl.2017.03.098] |
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