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ID: ALA42288
Max Phase: Preclinical
Molecular Formula: C17H17N3O4
Molecular Weight: 327.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
Standard InChI: InChI=1S/C17H17N3O4/c1-18(2)9-4-10-19-16(21)12-6-3-5-11-14(20(23)24)8-7-13(15(11)12)17(19)22/h3,5-8H,4,9-10H2,1-2H3
Standard InChI Key: HXUICTWMWMKWSJ-UHFFFAOYSA-N
Associated Targets(Human)
TOP2A Tclin DNA topoisomerase II (1334 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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LMNA Tbio Prelamin-A/C (36751 Activities)
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microRNA 21 (64692 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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HEK293 (82097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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lacZ Beta-galactosidase (1278 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 327.34 | Molecular Weight (Monoisotopic): 327.1219 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.76 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 1.93 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -1.26 |
References
| 1. Miller KE, Grace JM, Macdonald TL. (1994) The stabilization of DNA topoisomerase II cleavable complex by mitonafide analogs, 4 (13): [10.1016/S0960-894X(01)80582-5] |
| 2. Stevenson KA, Yen SF, Yang NC, Boykin DW, Wilson WD.. (1984) A substituent constant analysis of the interaction of substituted naphthalene monoimides with DNA., 27 (12): [PMID:6502597] [10.1021/jm00378a026] |
| 3. PubChem BioAssay data set, |
Source
Source(2):