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ID: ALA1370910
Max Phase: Preclinical
Molecular Formula: C16H15N3O5S
Molecular Weight: 361.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
Standard InChI: InChI=1S/C16H15N3O5S/c1-10(20)17-11-3-5-12(6-4-11)18-25(22,23)13-7-8-14-15(9-13)24-16(21)19(14)2/h3-9,18H,1-2H3,(H,17,20)
Standard InChI Key: RZIYUJYFFHTPOJ-UHFFFAOYSA-N
Associated Targets(Human)
Kelch-like ECH-associated protein 1 1736 Activities
Glycoprotein hormones alpha chain 29278 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 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: 361.38 | Molecular Weight (Monoisotopic): 361.0732 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 0.92 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):