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ID: ALA3194374
Max Phase: Preclinical
Molecular Formula: C22H19N3O2
Molecular Weight: 357.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3)ccc21
Standard InChI: InChI=1S/C22H19N3O2/c1-2-25-20-6-4-3-5-18(20)19-13-15(7-12-21(19)25)14-23-24-22(27)16-8-10-17(26)11-9-16/h3-14,26H,2H2,1H3,(H,24,27)/b23-14+
Standard InChI Key: YLEJAJAJEBXBEW-OEAKJJBVSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
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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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 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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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Prenyl protein specific protease 365 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 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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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 357.41 | Molecular Weight (Monoisotopic): 357.1477 | AlogP: 4.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.33 | CX Basic pKa: 1.97 | CX LogP: 4.36 | CX LogD: 4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):