| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092051
Max Phase: Preclinical
Molecular Formula: C29H35N3O6S
Molecular Weight: 553.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(C)c(OC2CCC2)c1
Standard InChI: InChI=1S/C29H35N3O6S/c1-19-6-7-20(12-27(19)38-23-4-3-5-23)25(14-30-2)29(33)31-15-21-17-32(18-22(21)16-31)39(34,35)24-8-9-26-28(13-24)37-11-10-36-26/h6-9,12-13,23,25,30H,3-5,10-11,14-18H2,1-2H3
Standard InChI Key: PTXKVMALWQEULX-UHFFFAOYSA-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: 553.68 | Molecular Weight (Monoisotopic): 553.2247 | AlogP: 2.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.41 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 1.96 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.50 | Np Likeness Score: -0.59 |
References
| 1. (2020) Inhibiting ubiquitin specific peptidase 9x, |
Source
Source(1):