| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267112
Max Phase: Preclinical
Molecular Formula: C19H26N2O5S
Molecular Weight: 394.49
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
Standard InChI: InChI=1S/C19H26N2O5S/c22-18(7-8-19(23)24)15-3-5-17(6-4-15)27(25,26)21-13-9-16(10-14-21)20-11-1-2-12-20/h3-6,16H,1-2,7-14H2,(H,23,24)
Standard InChI Key: JPCZSMLELHCSAT-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: 394.49 | Molecular Weight (Monoisotopic): 394.1562 | AlogP: 1.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.99 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.76 | CX Basic pKa: 8.81 | CX LogP: -1.89 | CX LogD: -1.90 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.21 |
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):