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ID: ALA1447203
Max Phase: Preclinical
Molecular Formula: C16H15N5O3
Molecular Weight: 325.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])c(C)c1
Standard InChI: InChI=1S/C16H15N5O3/c1-11-8-9-14(12(2)10-11)17-15-16(21(23)24)18-19(20(15)22)13-6-4-3-5-7-13/h3-10,17H,1-2H3
Standard InChI Key: JMNHNKIYUIGERQ-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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H4 (3266 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Giardia (1682 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 325.33 | Molecular Weight (Monoisotopic): 325.1175 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.93 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):