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ID: ALA3195801
Max Phase: Preclinical
Molecular Formula: C18H22N2O6S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
Standard InChI: InChI=1S/C18H22N2O6S/c1-7-26-17(22)15-10(2)20(3)18(27-15)19-16(21)11-8-12(23-4)14(25-6)13(9-11)24-5/h8-9H,7H2,1-6H3/b19-18-
Standard InChI Key: WATAXJWZQCJLGM-HNENSFHCSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 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: 394.45 | Molecular Weight (Monoisotopic): 394.1199 | AlogP: 2.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):