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ID: ALA1513988
Max Phase: Preclinical
Molecular Formula: C16H20N2O6
Molecular Weight: 336.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N1C(=O)[C@](c2ccc(OC)cc2)(C(C)C)N1C(=O)OC
Standard InChI: InChI=1S/C16H20N2O6/c1-10(2)16(11-6-8-12(22-3)9-7-11)13(19)17(14(20)23-4)18(16)15(21)24-5/h6-10H,1-5H3/t16-/m1/s1
Standard InChI Key: MFCNPPLTGGUOKM-MRXNPFEDSA-N
Associated Targets(Human)
Protein phosphatase methylesterase 1 52 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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Geminin 128009 Activities
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Fatty acid synthase 3390 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Nonstructural protein 1 33327 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: 336.34 | Molecular Weight (Monoisotopic): 336.1321 | AlogP: 2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 0.03 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):