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ID: ALA1407368
Max Phase: Preclinical
Molecular Formula: C22H19ClN2O7S
Molecular Weight: 490.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O
Standard InChI: InChI=1S/C22H19ClN2O7S/c1-12-3-5-14(6-4-12)24-18(26)10-25-21(29)17(33-22(25)30)9-13-7-15(23)20(16(8-13)31-2)32-11-19(27)28/h3-9H,10-11H2,1-2H3,(H,24,26)(H,27,28)/b17-9-
Standard InChI Key: LVKWYVRJCVWPCV-MFOYZWKCSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 925 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Bloom syndrome protein 4248 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Protein-tyrosine phosphatase G1 132 Activities
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Protein-tyrosine phosphatase LC-PTP 886 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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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 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)
Dual specificity protein phosphatase 6 459 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Acyl-CoA synthase 418 Activities
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Phosphoglycerate kinase 480 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: 490.92 | Molecular Weight (Monoisotopic): 490.0601 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 122.24 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.10 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: -0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):