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ID: ALA3193405
Max Phase: Preclinical
Molecular Formula: C18H14Cl2N4O2
Molecular Weight: 389.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C18H14Cl2N4O2/c1-11-14(10-21-22-13-6-4-5-12(9-13)18(25)26)17(20)24(23-11)16-8-3-2-7-15(16)19/h2-10,22H,1H3,(H,25,26)/b21-10+
Standard InChI Key: PQOZMMUSTZMNTC-UFFVCSGVSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
Nuclear factor NF-kappa-B complex 2307 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 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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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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ATPase family AAA domain-containing protein 5 122566 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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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 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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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 389.24 | Molecular Weight (Monoisotopic): 388.0494 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.51 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.72 | CX Basic pKa: 1.84 | CX LogP: 4.60 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):