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ID: ALA1606221
Max Phase: Preclinical
Molecular Formula: C13H16N2O5S
Molecular Weight: 312.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N1C(=O)[C@](c2ccsc2)(C(C)C)N1C(=O)OC
Standard InChI: InChI=1S/C13H16N2O5S/c1-8(2)13(9-5-6-21-7-9)10(16)14(11(17)19-3)15(13)12(18)20-4/h5-8H,1-4H3/t13-/m1/s1
Standard InChI Key: JVWBEDOJCYZLKX-CYBMUJFWSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Protein phosphatase methylesterase 1 52 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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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 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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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 312.35 | Molecular Weight (Monoisotopic): 312.0780 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.15 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.51 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):