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ID: ALA1714669
Max Phase: Preclinical
Molecular Formula: C24H18ClN3O4
Molecular Weight: 447.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
Standard InChI: InChI=1S/C24H18ClN3O4/c25-19-12-16(10-11-21(19)31-15-23(29)27-18-7-2-1-3-8-18)14-26-28-24(30)22-13-17-6-4-5-9-20(17)32-22/h1-14H,15H2,(H,27,29)(H,28,30)/b26-14+
Standard InChI Key: SCGRNQVEDWXYOS-VULFUBBASA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 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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Protein tyrosine kinase 2 beta 2827 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Integrin alpha-4 295 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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DNA polymerase eta 21678 Activities
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HepG2 196354 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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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 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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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 447.88 | Molecular Weight (Monoisotopic): 447.0986 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: 0.97 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.83 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):