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ID: ALA4217578
Max Phase: Preclinical
Molecular Formula: C22H16N2O2S
Molecular Weight: 372.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2cccc(Oc3ccccc3)c2)NC(=S)N1c1ccccc1
Standard InChI: InChI=1S/C22H16N2O2S/c25-21-20(23-22(27)24(21)17-9-3-1-4-10-17)15-16-8-7-13-19(14-16)26-18-11-5-2-6-12-18/h1-15H,(H,23,27)/b20-15-
Standard InChI Key: XIOSASYQUPWKOP-HKWRFOASSA-N
Associated Targets(Human)
Proteasome Macropain subunit 1025 Activities
Proteasome component C5 935 Activities
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Proteasome Macropain subunit MB1 2451 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: 372.45 | Molecular Weight (Monoisotopic): 372.0932 | AlogP: 4.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.73 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.07 |
References
| 1. Maccari R, Ettari R, Adornato I, Naß A, Wolber G, Bitto A, Mannino F, Aliquò F, Bruno G, Nicolò F, Previti S, Grasso S, Zappalà M, Ottanà R.. (2018) Identification of 2-thioxoimidazolidin-4-one derivatives as novel noncovalent proteasome and immunoproteasome inhibitors., 28 (3): [PMID:29292224] [10.1016/j.bmcl.2017.12.053] |
Source
Source(1):