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ID: ALA1241672
Max Phase: Preclinical
Molecular Formula: C17H11BrCl2N2O3
Molecular Weight: 442.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21
Standard InChI: InChI=1S/C17H11BrCl2N2O3/c1-9(23)25-21-16-12-7-11(18)3-5-15(12)22(17(16)24)8-10-2-4-13(19)14(20)6-10/h2-7H,8H2,1H3/b21-16+
Standard InChI Key: IJFMLJQTZKPAMK-LTGZKZEYSA-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: 442.10 | Molecular Weight (Monoisotopic): 439.9330 | AlogP: 4.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.32 |
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):