| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268053
Max Phase: Preclinical
Molecular Formula: C19H28N4O5S
Molecular Weight: 424.52
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)CC1
Standard InChI: InChI=1S/C19H28N4O5S/c1-21-10-12-22(13-11-21)16-6-8-23(9-7-16)29(27,28)17-4-2-15(3-5-17)19(26)20-14-18(24)25/h2-5,16H,6-14H2,1H3,(H,20,26)(H,24,25)
Standard InChI Key: SRYXBPJGPNITRB-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: 424.52 | Molecular Weight (Monoisotopic): 424.1780 | AlogP: -0.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.26 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.80 | CX Basic pKa: 7.80 | CX LogP: -3.28 | CX LogD: -3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.49 |
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):