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ID: ALA1581627
Max Phase: Preclinical
Molecular Formula: C18H17NO2
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(COc2cc3ccccc3nc2C)c1
Standard InChI: InChI=1S/C18H17NO2/c1-13-18(11-15-7-3-4-9-17(15)19-13)21-12-14-6-5-8-16(10-14)20-2/h3-11H,12H2,1-2H3
Standard InChI Key: NJLNYZZYHBAOGR-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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HEK293 82097 Activities
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Luteinizing hormone/Choriogonadotropin receptor 373 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Protein skinhead-1 1832 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: 279.34 | Molecular Weight (Monoisotopic): 279.1259 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 31.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.75 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):