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ID: ALA1461928
Max Phase: Preclinical
Molecular Formula: C25H20ClN3O6S
Molecular Weight: 525.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
Standard InChI: InChI=1S/C25H20ClN3O6S/c26-22-20(36-19-10-2-1-9-18(19)29(34)35)12-17-21(22)15-7-4-8-16(25(30)31)24(15)27-23(17)13-5-3-6-14(11-13)28(32)33/h1-11,17,20-23,27H,12H2,(H,30,31)
Standard InChI Key: HLLGIHOHYYUOEV-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4D-like 40243 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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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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DNA polymerase beta 23632 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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SUMO-activating enzyme 861 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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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Geminin 128009 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Small ubiquitin-related modifier 2 88 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Envelope glycoprotein gp160 755 Activities
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Eukaryotic translation initiation factor 4E 654 Activities
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Plasmodium falciparum 966862 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: 525.97 | Molecular Weight (Monoisotopic): 525.0761 | AlogP: 6.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.61 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.56 | CX Basic pKa: 0.41 | CX LogP: 6.34 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.64 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H. (2020) Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets., 190 [PMID:32078861] [10.1016/j.ejmech.2020.112131] |
Source
Source(2):