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ID: ALA1428224
Max Phase: Preclinical
Molecular Formula: C17H15N5O4
Molecular Weight: 353.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C17H15N5O4/c1-10-4-2-3-5-13(10)18-9-15(23)20-21-16-12-8-11(22(25)26)6-7-14(12)19-17(16)24/h2-8,18-19,24H,9H2,1H3
Standard InChI Key: QBJCHSGAIMGKLZ-UHFFFAOYSA-N
Associated Targets(Human)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 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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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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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Associated Targets(non-human)
Plasmodium falciparum (966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 353.34 | Molecular Weight (Monoisotopic): 353.1124 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.98 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.35 | CX Basic pKa: 2.04 | CX LogP: 3.09 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):