| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277702
Max Phase: Preclinical
Molecular Formula: C21H24N2O5S
Molecular Weight: 416.50
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)cc1
Standard InChI: InChI=1S/C21H24N2O5S/c1-15-2-4-16(5-3-15)17-10-12-23(13-11-17)29(27,28)19-8-6-18(7-9-19)21(26)22-14-20(24)25/h2-9,17H,10-14H2,1H3,(H,22,26)(H,24,25)
Standard InChI Key: HOLMOQUPSZOLPH-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: 416.50 | Molecular Weight (Monoisotopic): 416.1406 | AlogP: 2.38 | #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: 2.58 | CX Basic pKa: | CX LogP: 2.36 | CX LogD: -1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.33 |
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):