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ID: ALA1604529
Max Phase: Preclinical
Molecular Formula: C17H17NO4
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1
Standard InChI: InChI=1S/C17H17NO4/c1-12(22-13-8-4-3-5-9-13)16(19)18-15-11-7-6-10-14(15)17(20)21-2/h3-12H,1-2H3,(H,18,19)
Standard InChI Key: QWOFJIDOYRMXER-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 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)
Nonstructural protein 1 33327 Activities
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Inositol monophosphatase 1 16203 Activities
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Plasmodium falciparum 966862 Activities
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Putative uncharacterized protein 6616 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: 299.33 | Molecular Weight (Monoisotopic): 299.1158 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.89 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):