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ID: ALA1581490
Max Phase: Preclinical
Molecular Formula: C17H17NO3S
Molecular Weight: 315.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C17H17NO3S/c1-18(2)13-12-17(19)14-8-10-16(11-9-14)22(20,21)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-12+
Standard InChI Key: ICVMMSHWXIIREX-OUKQBFOZSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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Plasmodium falciparum (966862 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: 315.39 | Molecular Weight (Monoisotopic): 315.0929 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):