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ID: ALA3353662
Max Phase: Preclinical
Molecular Formula: C15H13N3
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
ID: ALA3353662
Max Phase: Preclinical
Molecular Formula: C15H13N3
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2ccc(N)cc2nc1-c1ccccc1
Standard InChI: InChI=1S/C15H13N3/c1-10-15(11-5-3-2-4-6-11)18-14-9-12(16)7-8-13(14)17-10/h2-9H,16H2,1H3
Standard InChI Key: LOMIVQJULVEATF-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: 235.29 | Molecular Weight (Monoisotopic): 235.1109 | AlogP: 3.19 | #Rotatable Bonds: 1 |
Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.41 | CX LogP: 2.63 | CX LogD: 2.63 |
Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
1. Le Douaron G, Schmidt F, Amar M, Kadar H, Debortoli L, Latini A, Séon-Méniel B, Ferrié L, Michel PP, Touboul D, Brunelle A, Raisman-Vozari R, Figadère B.. (2015) Neuroprotective effects of a brain permeant 6-aminoquinoxaline derivative in cell culture conditions that model the loss of dopaminergic neurons in Parkinson disease., 89 [PMID:25462259] [10.1016/j.ejmech.2014.10.067] |
2. Le Douaron G, Ferrié L, Sepulveda-Diaz JE, Amar M, Harfouche A, Séon-Méniel B, Raisman-Vozari R, Michel PP, Figadère B.. (2016) New 6-Aminoquinoxaline Derivatives with Neuroprotective Effect on Dopaminergic Neurons in Cellular and Animal Parkinson Disease Models., 59 (13): [PMID:27341519] [10.1021/acs.jmedchem.6b00297] |
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