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ID: ALA1372477
Max Phase: Preclinical
Molecular Formula: C16H18F6N4O2
Molecular Weight: 412.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(C1CCCCC1)=N2
Standard InChI: InChI=1S/C16H18F6N4O2/c1-25-11-9(12(27)26(2)13(25)28)14(15(17,18)19,16(20,21)22)24-10(23-11)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,23,24)
Standard InChI Key: OECQEILZNDOVRO-UHFFFAOYSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 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: 412.33 | Molecular Weight (Monoisotopic): 412.1334 | AlogP: 2.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.71 | CX LogP: 2.90 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):