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ID: ALA1569992
Max Phase: Preclinical
Molecular Formula: C16H21NO5
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2
Standard InChI: InChI=1S/C16H21NO5/c1-12(2)16(18)17-13-3-4-14-15(11-13)22-10-8-20-6-5-19-7-9-21-14/h3-4,11H,1,5-10H2,2H3,(H,17,18)
Standard InChI Key: SHOAYIYXGKLRBB-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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DNA polymerase beta 23632 Activities
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Bloom syndrome protein 4248 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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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Phosphoglycerate kinase 480 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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
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Properties
| Molecular Weight: 307.35 | Molecular Weight (Monoisotopic): 307.1420 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):