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ID: ALA3800282
Max Phase: Preclinical
Molecular Formula: C18H22N2OS2
Molecular Weight: 346.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)c2c(SC3CCCC3)sc(-c3cc[nH]n3)c2C1
Standard InChI: InChI=1S/C18H22N2OS2/c1-18(2)9-12-15(14(21)10-18)17(22-11-5-3-4-6-11)23-16(12)13-7-8-19-20-13/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
Standard InChI Key: ZGOQMWNALJKQMK-UHFFFAOYSA-N
Associated Targets(Human)
LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Plasma (10718 Activities)
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Cerebrospinal fluid (288 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 346.52 | Molecular Weight (Monoisotopic): 346.1174 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.86 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.73 |
References
| 1. Greshock TJ, Sanders JM, Drolet RE, Rajapakse HA, Chang RK, Kim B, Rada VL, Tiscia HE, Su H, Lai MT, Sur SM, Sanchez RI, Bilodeau MT, Renger JJ, Kern JT, McCauley JA.. (2016) Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors., 26 (11): [PMID:27106707] [10.1016/j.bmcl.2016.04.021] |
Source
Source(1):