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ID: ALA1589544
Max Phase: Preclinical
Molecular Formula: C18H12Cl3NO5S
Molecular Weight: 460.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
Standard InChI: InChI=1S/C18H12Cl3NO5S/c1-26-12-6-4-11(5-7-12)22(18(23)16-3-2-8-27-16)28(24,25)17-10-14(20)13(19)9-15(17)21/h2-10H,1H3
Standard InChI Key: USAMZNUMCMWLSZ-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Saccharomyces cerevisiae 19171 Activities
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Cruzipain 33337 Activities
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Calpain 2 1172 Activities
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Ferritin light chain 43324 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: 460.72 | Molecular Weight (Monoisotopic): 458.9502 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):