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ID: ALA1597956
Max Phase: Preclinical
Molecular Formula: C13H10F3N5O
Molecular Weight: 309.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)cc1
Standard InChI: InChI=1S/C13H10F3N5O/c1-22-8-4-2-7(3-5-8)9-6-10(13(14,15)16)21-12(18-9)19-11(17)20-21/h2-6H,1H3,(H2,17,20)
Standard InChI Key: WTAKILPHJPKHOL-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Alpha-galactosidase A 5444 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Importin subunit alpha-2 14 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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: 309.25 | Molecular Weight (Monoisotopic): 309.0837 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.95 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):