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ID: ALA1574121
Max Phase: Preclinical
Molecular Formula: C14H8F3N3O2S
Molecular Weight: 339.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C14H8F3N3O2S/c15-14(16,17)9-4-1-3-8(7-9)11(21)18-13-20-19-12(22-13)10-5-2-6-23-10/h1-7H,(H,18,20,21)
Standard InChI Key: OTICARRAKZKIBS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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MCOLN3 protein 319 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Vitamin D receptor 26531 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ion channel NompC 277 Activities
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Short transient receptor potential channel 4 1615 Activities
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Exodeoxyribonuclease V 225 Activities
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Plasmodium falciparum 966862 Activities
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Vero 26788 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: 339.30 | Molecular Weight (Monoisotopic): 339.0289 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.59 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):