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ID: ALA5073524
Max Phase: Preclinical
Molecular Formula: C17H15F3N4
Molecular Weight: 332.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc2c(NC3CCCc4ccccc43)ncnc2[nH]1
Standard InChI: InChI=1S/C17H15F3N4/c18-17(19,20)14-8-12-15(21-9-22-16(12)24-14)23-13-7-3-5-10-4-1-2-6-11(10)13/h1-2,4,6,8-9,13H,3,5,7H2,(H2,21,22,23,24)
Standard InChI Key: JOIONRWKOGDQOG-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Serine/threonine-protein kinase PINK1, mitochondrial 21 Activities
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Associated Targets(non-human)
Kidney 1278 Activities
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
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: 332.33 | Molecular Weight (Monoisotopic): 332.1249 | AlogP: 4.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 6.25 | CX LogP: 4.09 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.85 |
References
| 1. (2020) Compositions and methods of using the same for treatment of neurodegenerative and mitochondrial disease, |
| 2. (2020) Compositions and methods of using the same for treatment of neurodegenerative and mitochondrial disease, |
| 3. (2020) Compositions and methods of using the same for treatment of neurodegenerative and mitochondrial disease, |
| 4. Lee MTW, Mahy W, Rackham MD.. (2021) The medicinal chemistry of mitochondrial dysfunction: a critical overview of efforts to modulate mitochondrial health., 12 (8.0): [PMID:34458736] [10.1039/D1MD00113B] |
Source
Source(2):