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ID: ALA1388853
Max Phase: Preclinical
Molecular Formula: C18H17NO3
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
Standard InChI: InChI=1S/C18H17NO3/c1-12-3-6-14(7-4-12)22-10-9-19-16-8-5-13(2)11-15(16)17(20)18(19)21/h3-8,11H,9-10H2,1-2H3
Standard InChI Key: YLRIIEKOEYGRFS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Survival motor neuron protein 34246 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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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Prenyl protein specific protease 365 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Rap guanine nucleotide exchange factor 4 11476 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)
Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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CAAX prenyl protease 2 349 Activities
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Luciferin 4-monooxygenase 66902 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: 295.34 | Molecular Weight (Monoisotopic): 295.1208 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):