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ID: ALA1391287
Max Phase: Preclinical
Molecular Formula: C23H21N5
Molecular Weight: 367.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
Standard InChI: InChI=1S/C23H21N5/c1-2-8-18(9-3-1)27-14-16-28(17-15-27)23-19-10-4-5-11-20(19)25-22(26-23)21-12-6-7-13-24-21/h1-13H,14-17H2
Standard InChI Key: DAWVEGMCMLEXJM-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 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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Hypoxia-inducible factor 1 alpha 6027 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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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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TAR DNA-binding protein 43 40113 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Aberrant vpr protein 14595 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: 367.46 | Molecular Weight (Monoisotopic): 367.1797 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.69 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):