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ID: ALA1315518
Max Phase: Preclinical
Molecular Formula: C21H19N3O6S
Molecular Weight: 441.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)cc1
Standard InChI: InChI=1S/C21H19N3O6S/c1-30-16-11-9-15(10-12-16)24-31(28,29)17-6-4-5-14(13-17)20(26)22-23-21(27)18-7-2-3-8-19(18)25/h2-13,24-25H,1H3,(H,22,26)(H,23,27)
Standard InChI Key: WDRAIOSZSQEBND-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucocerebrosidase 14647 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Fibroblast growth factor 22 464 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 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: 441.47 | Molecular Weight (Monoisotopic): 441.0995 | AlogP: 2.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 2.77 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):