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ID: ALA1716105
Max Phase: Preclinical
Molecular Formula: C17H17NO6
Molecular Weight: 331.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1(OC)C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O
Standard InChI: InChI=1S/C17H17NO6/c1-11(19)24-14-7-5-4-6-13(14)16(21)18-15-10-12(20)8-9-17(15,22-2)23-3/h4-10H,1-3H3,(H,18,21)
Standard InChI Key: NYHYQDXXVQAQGX-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 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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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 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: 331.32 | Molecular Weight (Monoisotopic): 331.1056 | AlogP: 1.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.74 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: 0.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):