| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094952
Max Phase: Preclinical
Molecular Formula: C21H21N3O6S
Molecular Weight: 443.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
Standard InChI: InChI=1S/C21H21N3O6S/c25-19(14-4-2-1-3-5-14)21(26)23-10-15-12-24(13-16(15)11-23)31(27,28)17-8-18-20(22-9-17)30-7-6-29-18/h1-5,8-9,19,25H,6-7,10-13H2/t19-/m0/s1
Standard InChI Key: QRVMFNALXFYHPD-IBGZPJMESA-N
Associated Targets(Human)
Probable ubiquitin carboxyl-terminal hydrolase FAF-X 500 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 443.48 | Molecular Weight (Monoisotopic): 443.1151 | AlogP: 0.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: -0.23 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.77 |
References
| 1. (2020) Inhibiting ubiquitin specific peptidase 9x, |
Source
Source(1):