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ID: ALA1447565
Max Phase: Preclinical
Molecular Formula: C21H22F3N3O5S
Molecular Weight: 485.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C21H22F3N3O5S/c1-2-27(16-8-10-33(30,31)13-16)18(28)12-32-20(29)17-7-4-9-25-19(17)26-15-6-3-5-14(11-15)21(22,23)24/h3-7,9,11,16H,2,8,10,12-13H2,1H3,(H,25,26)
Standard InChI Key: JFLMIPBPOKEBOC-UHFFFAOYSA-N
Associated Targets(Human)
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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Chromobox protein homolog 1 92434 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Associated Targets(non-human)
Luciferase 1637 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 485.48 | Molecular Weight (Monoisotopic): 485.1232 | AlogP: 3.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -2.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):