| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282232
Max Phase: Preclinical
Molecular Formula: C18H20N2O6S
Molecular Weight: 392.43
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)o1
Standard InChI: InChI=1S/C18H20N2O6S/c21-16(22)12-19-18(23)15-6-7-17(26-15)27(24,25)20-10-8-14(9-11-20)13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,19,23)(H,21,22)
Standard InChI Key: SMDQEBSSFGVHES-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: 392.43 | Molecular Weight (Monoisotopic): 392.1042 | AlogP: 1.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.92 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.82 | CX Basic pKa: | CX LogP: 1.00 | CX LogD: -2.49 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.38 |
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):