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ID: ALA1400385
Max Phase: Preclinical
Molecular Formula: C21H18N2O5S
Molecular Weight: 410.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C21H18N2O5S/c1-28-21(25)15-11-13-16(14-12-15)22-20(24)18-9-5-6-10-19(18)23-29(26,27)17-7-3-2-4-8-17/h2-14,23H,1H3,(H,22,24)
Standard InChI Key: FTOXJSMDKHMORW-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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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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HEK293 82097 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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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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Plasmodium falciparum 966862 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: 410.45 | Molecular Weight (Monoisotopic): 410.0936 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):