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ID: ALA1712229
Max Phase: Preclinical
Molecular Formula: C14H11N3
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2nc(-c3ccccc3)cnc2c1
Standard InChI: InChI=1S/C14H11N3/c15-11-6-7-12-13(8-11)16-9-14(17-12)10-4-2-1-3-5-10/h1-9H,15H2
Standard InChI Key: VGCQJYNBINGZKO-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Tumor susceptibility gene 101 protein 2874 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Toll-like receptor 9 943 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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Beta Lactamase 819 Activities
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Astrocyte 64 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: 221.26 | Molecular Weight (Monoisotopic): 221.0953 | AlogP: 2.88 | #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: 3.48 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
| 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] |
Source
Source(2):