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ID: ALA1241766
Max Phase: Preclinical
Molecular Formula: C21H25N3S
Molecular Weight: 351.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(-c2nnc(S)n2-c2ccc(C(C)C)cc2)cc1
Standard InChI: InChI=1S/C21H25N3S/c1-4-5-6-16-7-9-18(10-8-16)20-22-23-21(25)24(20)19-13-11-17(12-14-19)15(2)3/h7-15H,4-6H2,1-3H3,(H,23,25)
Standard InChI Key: FUKJYFAJESEHDZ-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L1 107 Activities
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 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: 351.52 | Molecular Weight (Monoisotopic): 351.1769 | AlogP: 5.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.15 | CX Basic pKa: 1.15 | CX LogP: 6.67 | CX LogD: 6.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.42 |
References
| 1. Love KR, Catic A, Schlieker C, Ploegh HL.. (2007) Mechanisms, biology and inhibitors of deubiquitinating enzymes., 3 (11): [PMID:17948018] [10.1038/nchembio.2007.43] |
Source
Source(1):