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ID: ALA1610756
Max Phase: Preclinical
Molecular Formula: C16H8F6N2O2
Molecular Weight: 374.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
Standard InChI: InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
Standard InChI Key: RQMBVQYGPRMKDV-UHFFFAOYSA-N
Associated Targets(Human)
Huntingtin 19182 Activities
Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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X-box-binding protein 1 1001 Activities
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Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Delta opioid receptor 15096 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Opioid receptors; mu & delta 1530 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Mu opioid receptor 19785 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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COUP transcription factor 2 234 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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DNA damage-inducible transcript 3 protein 953 Activities
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Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 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: 374.24 | Molecular Weight (Monoisotopic): 374.0490 | AlogP: 5.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):