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ID: ALA2003304
Max Phase: Preclinical
Molecular Formula: C19H16N2O2
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
Standard InChI: InChI=1S/C19H16N2O2/c1-3-20-17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10,22H,3H2,1-2H3/b20-17-
Standard InChI Key: MXWNAKAKRLXDQK-JZJYNLBNSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Prelamin-A/C 36751 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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ATP-dependent DNA helicase Q1 5575 Activities
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Huntingtin 19182 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Caspase-7 3146 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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14-3-3 protein gamma 58 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Caspase-1 6235 Activities
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Hemoglobin beta chain 329 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuropeptide S receptor 15785 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Plectin 458 Activities
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Eyes absent homolog 2 5884 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATPase family AAA domain-containing protein 5 122566 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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UDP-galactopyranose mutase 153 Activities
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Beta Lactamase 819 Activities
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Beta-lactamase 551 Activities
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Beta-lactamase 217 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 |
|---|
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: 304.35 | Molecular Weight (Monoisotopic): 304.1212 | AlogP: 3.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.05 | CX Basic pKa: 3.33 | CX LogP: 3.08 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):