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ID: ALA3196690
Max Phase: Preclinical
Molecular Formula: C17H15N3O5
Molecular Weight: 341.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H15N3O5/c1-25-13-5-2-9(6-12(13)20(23)24)8-18-19-16(21)14-10-3-4-11(7-10)15(14)17(19)22/h2-6,8,10-11,14-15H,7H2,1H3/b18-8+
Standard InChI Key: VBUPJHZBIBGLEF-QGMBQPNBSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 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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HEK293 (82097 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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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 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: 341.32 | Molecular Weight (Monoisotopic): 341.1012 | AlogP: 1.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.27 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):