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ID: ALA3971067
Max Phase: Preclinical
Molecular Formula: C21H26N6O
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
ID: ALA3971067
Max Phase: Preclinical
Molecular Formula: C21H26N6O
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)nn1
Standard InChI: InChI=1S/C21H26N6O/c1-15(2)27-14-20(24-25-27)19-11-18(12-23-21(19)22)17-5-3-16(4-6-17)13-26-7-9-28-10-8-26/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,22,23)
Standard InChI Key: CFVWLNQPGCBNKV-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: 378.48 | Molecular Weight (Monoisotopic): 378.2168 | AlogP: 3.00 | #Rotatable Bonds: 5 |
Polar Surface Area: 82.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.19 | CX LogP: 2.74 | CX LogD: 2.54 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.31 |
1. (2016) Aminopyridine derived compounds as LRRK2 inhibitors, |
2. Smith GP, Badolo L, Chell V, Chen IJ, Christensen KV, David L, Daechsel JA, Hentzer M, Herzig MC, Mikkelsen GK, Watson SP, Williamson DS.. (2017) The design and SAR of a novel series of 2-aminopyridine based LRRK2 inhibitors., 27 (18): [PMID:28802631] [10.1016/j.bmcl.2017.07.072] |
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