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ID: ALA1550278
Max Phase: Preclinical
Molecular Formula: C16H15N3
Molecular Weight: 249.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Nc1ncnc2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)
Standard InChI Key: WIPBFPCDERGUGD-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
HEK293 82097 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Galanin receptor 3 273 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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COUP transcription factor 2 234 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Alpha trans-inducing protein (VP16) 945 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: 249.32 | Molecular Weight (Monoisotopic): 249.1266 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):