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ID: ALA1342209
Max Phase: Preclinical
Molecular Formula: C17H14N2O7
Molecular Weight: 358.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
Standard InChI: InChI=1S/C17H14N2O7/c1-3-24-16(22)13-10(2)18(14(20)11-6-4-8-25-11)17(23)19(13)15(21)12-7-5-9-26-12/h4-9H,3H2,1-2H3
Standard InChI Key: HAPFPNSMGAADOQ-UHFFFAOYSA-N
Associated Targets(Human)
Complement C1s 188 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Thrombin 11687 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Coagulation factor XII 1450 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 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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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: 358.31 | Molecular Weight (Monoisotopic): 358.0801 | AlogP: 1.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.65 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):