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ID: ALA1433062
Max Phase: Preclinical
Molecular Formula: C19H15ClN2O5
Molecular Weight: 386.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@H]3C2=O)c1
Standard InChI: InChI=1S/C19H15ClN2O5/c1-25-10-7-8-14(26-2)13(9-10)22-18(23)15-16(21-27-17(15)19(22)24)11-5-3-4-6-12(11)20/h3-9,15,17H,1-2H3/t15-,17+/m1/s1
Standard InChI Key: AVMJNCJSYBFURN-WBVHZDCISA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Protein-tyrosine phosphatase LC-PTP 886 Activities
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Estrogen receptor beta 9272 Activities
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Thyroid stimulating hormone receptor 29986 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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Estrogen receptor alpha 17718 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear receptor subfamily 4 group A member 1 458 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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DNA (cytosine-5)-methyltransferase 1 978 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 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
| 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: 386.79 | Molecular Weight (Monoisotopic): 386.0669 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.71 | CX Basic pKa: 1.48 | CX LogP: 2.86 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.70 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):