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ID: ALA1446668
Max Phase: Preclinical
Molecular Formula: C24H17N3O3
Molecular Weight: 395.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C24H17N3O3/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)
Standard InChI Key: FACXETSZKJMRGO-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Thyroid hormone receptor beta-1 7926 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Estrogen receptor beta 9272 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Protein-tyrosine phosphatase LC-PTP 886 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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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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Regulator of G-protein signaling 4 13867 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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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Eyes absent homolog 2 5884 Activities
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Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Putative uncharacterized protein 6616 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: 395.42 | Molecular Weight (Monoisotopic): 395.1270 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):