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ID: ALA1555191
Max Phase: Preclinical
Molecular Formula: C20H18FN3O2
Molecular Weight: 351.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(-n2cccc2)c1
Standard InChI: InChI=1S/C20H18FN3O2/c1-23(14-19(25)22-17-8-5-7-16(21)13-17)20(26)15-6-4-9-18(12-15)24-10-2-3-11-24/h2-13H,14H2,1H3,(H,22,25)
Standard InChI Key: YBUZIPKNMIAPBS-UHFFFAOYSA-N
Associated Targets(Human)
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 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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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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 351.38 | Molecular Weight (Monoisotopic): 351.1383 | AlogP: 3.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -2.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):