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ID: ALA1332969
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1
Standard InChI: InChI=1S/C17H22N2O5/c1-3-19-9-10-24-17(22)14(19)11-15(20)18-13-7-5-12(6-8-13)16(21)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,20)
Standard InChI Key: OCYJRBVZHNYXBF-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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FTL Ferritin light chain (43324 Activities)
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HSP40, subfamily A, putative (505 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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HSP90 (947 Activities)
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SKN7 Transcription factor SKN7 (365 Activities)
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vpr Aberrant vpr protein (14595 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: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 1.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 5.45 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):