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ID: ALA1706640
Max Phase: Preclinical
Molecular Formula: C9H10O5
Molecular Weight: 198.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)C(OC)=C(OC)C1=O
Standard InChI: InChI=1S/C9H10O5/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4H,1-3H3
Standard InChI Key: OIMLWOWVDNEGEN-UHFFFAOYSA-N
Associated Targets(Human)
Putative hexokinase HKDC1 676 Activities
DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: Yes | 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: 198.17 | Molecular Weight (Monoisotopic): 198.0528 | AlogP: 0.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.19 | CX LogD: -0.19 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.60 | Np Likeness Score: 2.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):