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ID: ALA1443422
Max Phase: Preclinical
Molecular Formula: C13H10N4O5
Molecular Weight: 302.25
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1,3-Bis(3-Nitrophenyl)Urea
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H10N4O5/c18-13(14-9-3-1-5-11(7-9)16(19)20)15-10-4-2-6-12(8-10)17(21)22/h1-8H,(H2,14,15,18)
Standard InChI Key: LMGCNSZBVIPYHM-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase beta 23632 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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HEK293 82097 Activities
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ATP-dependent RNA helicase DDX3X 438 Activities
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ATP-dependent RNA helicase DDX1 247 Activities
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PBMC 10003 Activities
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Glucagon-like peptide 1 receptor 111429 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 Activities
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Human immunodeficiency virus 1 70413 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
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Properties
| Molecular Weight: 302.25 | Molecular Weight (Monoisotopic): 302.0651 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
| 2. Radi M, Falchi F, Garbelli A, Samuele A, Bernardo V, Paolucci S, Baldanti F, Schenone S, Manetti F, Maga G, Botta M.. (2012) Discovery of the first small molecule inhibitor of human DDX3 specifically designed to target the RNA binding site: towards the next generation HIV-1 inhibitors., 22 (5): [PMID:22300661] [10.1016/j.bmcl.2011.12.135] |
| 3. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E.. (2022) DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches., 65 (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755] |
Source
Source(2):