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ID: ALA3198729
Max Phase: Preclinical
Molecular Formula: C15H15F3N2O3
Molecular Weight: 328.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1O
Standard InChI: InChI=1S/C15H15F3N2O3/c1-8-4-2-6-10(12(8)21)14(23)20-19-11-7-3-5-9(11)13(22)15(16,17)18/h2,4,6,19,21H,3,5,7H2,1H3,(H,20,23)
Standard InChI Key: DDGUCBCVEHBVFL-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 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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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Alpha-synuclein 10960 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Serine/threonine-protein phosphatase 383 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
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Properties
| Molecular Weight: 328.29 | Molecular Weight (Monoisotopic): 328.1035 | AlogP: 2.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.50 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):