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ID: ALA1405851
Max Phase: Preclinical
Molecular Formula: C16H14ClNO4
Molecular Weight: 220.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1ccc(-c2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C16H14N.ClHO4/c1-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)17;2-1(3,4)5/h2-12H,1H3;(H,2,3,4,5)/q+1;/p-1
Standard InChI Key: LVNCDMVNGFXRRB-UHFFFAOYSA-M
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Prenyl protein specific protease 365 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 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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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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CAAX prenyl protease 1 95 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 220.29 | Molecular Weight (Monoisotopic): 220.1121 | AlogP: 3.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.88 | Molecular Species: NEUTRAL | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.52 | CX LogD: -0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 0.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):