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ID: ALA4534428
Max Phase: Preclinical
Molecular Formula: C27H31N3O4S
Molecular Weight: 493.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CC3)cccc12
Standard InChI: InChI=1S/C27H31N3O4S/c1-27(2,3)30-35(33,34)24-14-8-11-20-21(24)12-7-13-22(20)28-26(32)23(29-25(31)19-15-16-19)17-18-9-5-4-6-10-18/h4-14,19,23,30H,15-17H2,1-3H3,(H,28,32)(H,29,31)/t23-/m0/s1
Standard InChI Key: JSNVUWHDPLJARW-QHCPKHFHSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 30 944 Activities
Ubiquitin carboxyl-terminal hydrolase 45 5 Activities
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Ubiquitin carboxyl-terminal hydrolase CYLD 5 Activities
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Ubiquitin carboxyl-terminal hydrolase 36 9 Activities
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Ubiquitin carboxyl-terminal hydrolase 35 5 Activities
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Ubiquitin carboxyl-terminal hydrolase 28 268 Activities
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Ubiquitin carboxyl-terminal hydrolase 27 5 Activities
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Ubiquitin carboxyl-terminal hydrolase 25 268 Activities
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Ubiquitin carboxyl-terminal hydrolase 21 108 Activities
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Ubiquitin carboxyl-terminal hydrolase 19 667 Activities
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Ubiquitin carboxyl-terminal hydrolase 20 14 Activities
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Ubiquitin carboxyl-terminal hydrolase 16 6 Activities
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Ubiquitin carboxyl-terminal hydrolase 15 7 Activities
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Ubiquitin carboxyl-terminal hydrolase 14 35 Activities
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Ubiquitin carboxyl-terminal hydrolase 11 16 Activities
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Ubiquitin carboxyl-terminal hydrolase 8 245 Activities
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Probable ubiquitin carboxyl-terminal hydrolase FAF-X 500 Activities
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Ubiquitin carboxyl-terminal hydrolase 7 837 Activities
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Ubiquitin carboxyl-terminal hydrolase 6 5 Activities
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Ubiquitin carboxyl-terminal hydrolase 4 12 Activities
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Ubiquitin carboxyl-terminal hydrolase 5 172 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Ubiquitin carboxyl-terminal hydrolase 30 2 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 493.63 | Molecular Weight (Monoisotopic): 493.2035 | AlogP: 3.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.22 |
References
| 1. (2018) Usp30 inhibitors, |
| 2. Kluge AF,Lagu BR,Maiti P,Jaleel M,Webb M,Malhotra J,Mallat A,Srinivas PA,Thompson JE. (2018) Novel highly selective inhibitors of ubiquitin specific protease 30 (USP30) accelerate mitophagy., 28 (15): [PMID:29935771] [10.1016/j.bmcl.2018.05.013] |
Source
Source(2):