| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276559
Max Phase: Preclinical
Molecular Formula: C21H21F2NO5S
Molecular Weight: 437.46
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1
Standard InChI: InChI=1S/C21H21F2NO5S/c22-18-6-3-16(13-19(18)23)14-9-11-24(12-10-14)30(28,29)17-4-1-15(2-5-17)20(25)7-8-21(26)27/h1-6,13-14H,7-12H2,(H,26,27)
Standard InChI Key: MCLQTWVCUVNNQM-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 |
|---|
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: 437.46 | Molecular Weight (Monoisotopic): 437.1109 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.75 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.06 | CX Basic pKa: | CX LogP: 2.97 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -1.42 |
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):