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ID: ALA1522846
Max Phase: Preclinical
Molecular Formula: C22H20N2O4
Molecular Weight: 376.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)=C1
Standard InChI: InChI=1S/C22H20N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2
Standard InChI Key: BUOLDNZXUBADKY-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 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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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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C-C chemokine receptor type 6 388 Activities
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Putative hexokinase HKDC1 676 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 45 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 Activities
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Perilipin-1/ABHD5 45 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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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 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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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 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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Nuclear factor erythroid 2-related factor 2 95332 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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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Beta-lactamase AmpC 62480 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Beta-galactosidase 1278 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Putative uncharacterized protein 6616 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: 376.41 | Molecular Weight (Monoisotopic): 376.1423 | AlogP: 1.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: 0.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):