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ID: ALA2396974
Max Phase: Preclinical
Molecular Formula: C23H43N3O
Molecular Weight: 377.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCc1nc(N(C)C)nc(C)c1O
Standard InChI: InChI=1S/C23H43N3O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(27)20(2)24-23(25-21)26(3)4/h27H,5-19H2,1-4H3
Standard InChI Key: BGKYPZWBXMBYRE-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
GM15850 303 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: 377.62 | Molecular Weight (Monoisotopic): 377.3406 | AlogP: 6.58 | #Rotatable Bonds: 16 |
| Polar Surface Area: 49.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 5.02 | CX LogP: 7.72 | CX LogD: 7.72 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.19 |
References
| 1. Goldschmidt R, Arce PM, Khdour OM, Collin VC, Dey S, Jaruvangsanti J, Fash DM, Hecht SM.. (2013) Effects of cytoprotective antioxidants on lymphocytes from representative mitochondrial neurodegenerative diseases., 21 (4): [PMID:23313093] [10.1016/j.bmc.2012.11.051] |
Source
Source(1):