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ID: ALA1469444
Max Phase: Preclinical
Molecular Formula: C15H15N3O4
Molecular Weight: 301.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)NC(c2ccccc2[N+](=O)[O-])C2=C1CCCC2=O
Standard InChI: InChI=1S/C15H15N3O4/c1-17-11-7-4-8-12(19)13(11)14(16-15(17)20)9-5-2-3-6-10(9)18(21)22/h2-3,5-6,14H,4,7-8H2,1H3,(H,16,20)
Standard InChI Key: RMXWBTFGOFPWHN-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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PLEC Tbio Plectin (458 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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HEK293 (82097 Activities)
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KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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S100A4 Tchem Protein S100-A4 (87 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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FGB Tbio Fibrinogen beta chain (74 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Salmon testes DNA (254 Activities)
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ORF 73 (309 Activities)
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glf UDP-galactopyranose mutase (153 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 301.30 | Molecular Weight (Monoisotopic): 301.1063 | AlogP: 2.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.72 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):