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ID: ALA1517376
Max Phase: Preclinical
Molecular Formula: C17H15NO3
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21
Standard InChI: InChI=1S/C17H15NO3/c1-10-8-13(9-11(2)21-10)16-14-6-4-5-7-15(14)18(12(3)19)17(16)20/h4-9H,1-3H3
Standard InChI Key: PBRIMTJJMFPCKV-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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MCOLN3 protein 319 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Caspase-1 6235 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Beta-lactamase AmpC 62480 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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Ion channel NompC 277 Activities
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Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 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
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Properties
| Molecular Weight: 281.31 | Molecular Weight (Monoisotopic): 281.1052 | AlogP: 3.17 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.99 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):