| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267510
Max Phase: Preclinical
Molecular Formula: C20H20ClFN2O5S
Molecular Weight: 454.91
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1F
Standard InChI: InChI=1S/C20H20ClFN2O5S/c21-15-3-1-13(2-4-15)14-7-9-24(10-8-14)30(28,29)16-5-6-17(18(22)11-16)20(27)23-12-19(25)26/h1-6,11,14H,7-10,12H2,(H,23,27)(H,25,26)
Standard InChI Key: DYIAIMUKZKDOKM-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 5 172 Activities
Histone deacetylase 6 20808 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 454.91 | Molecular Weight (Monoisotopic): 454.0765 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.78 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.53 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.72 |
References
| 1. Mann MK, Zepeda-Velázquez CA, González-Álvarez H, Dong A, Kiyota T, Aman AM, Loppnau P, Li Y, Wilson B, Arrowsmith CH, Al-Awar R, Harding RJ, Schapira M.. (2021) Structure-Activity Relationship of USP5 Inhibitors., 64 (20.0): [PMID:34648286] [10.1021/acs.jmedchem.1c00889] |
Source
Source(1):