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ID: ALA4079814
Max Phase: Preclinical
Molecular Formula: C28H35N6O9P
Molecular Weight: 630.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C28H35N6O9P/c1-17(27(37)42-28(2,3)4)33-44(38,43-18-9-6-5-7-10-18)40-14-20-22(35)23(36)26(41-20)34-16-32-21-24(30-15-31-25(21)34)29-13-19-11-8-12-39-19/h5-12,15-17,20,22-23,26,35-36H,13-14H2,1-4H3,(H,33,38)(H,29,30,31)/t17-,20+,22+,23+,26+,44?/m0/s1
Standard InChI Key: BXUMCONSCCQTOW-ILSRMTDOSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PINK1, mitochondrial 21 Activities
Lysosomal protective protein 919 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: 630.60 | Molecular Weight (Monoisotopic): 630.2203 | AlogP: 3.17 | #Rotatable Bonds: 12 |
| Polar Surface Area: 192.32 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 4.67 | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: 0.05 |
References
| 1. Osgerby L, Lai YC, Thornton PJ, Amalfitano J, Le Duff CS, Jabeen I, Kadri H, Miccoli A, Tucker JHR, Muqit MMK, Mehellou Y.. (2017) Kinetin Riboside and Its ProTides Activate the Parkinson's Disease Associated PTEN-Induced Putative Kinase 1 (PINK1) Independent of Mitochondrial Depolarization., 60 (8): [PMID:28323427] [10.1021/acs.jmedchem.6b01897] |
Source
Source(1):