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ID: ALA1500426
Max Phase: Preclinical
Molecular Formula: C20H21NO4
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(OCCC(=O)OCC(=O)N2CCc3ccccc32)c1
Standard InChI: InChI=1S/C20H21NO4/c1-15-5-4-7-17(13-15)24-12-10-20(23)25-14-19(22)21-11-9-16-6-2-3-8-18(16)21/h2-8,13H,9-12,14H2,1H3
Standard InChI Key: VAFFHBKLVIMFGQ-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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
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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: 339.39 | Molecular Weight (Monoisotopic): 339.1471 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):