| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094722
Max Phase: Preclinical
Molecular Formula: C34H42N4O5S
Molecular Weight: 618.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(C)(=O)=Nc1cn(CC2(O)CCN(C(=O)N3CCOC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
Standard InChI: InChI=1S/C34H42N4O5S/c1-44(2,42)35-29-22-37(31(39)21-28(29)26-11-5-3-6-12-26)25-34(41)17-18-36(24-33(34)15-9-10-16-33)32(40)38-19-20-43-23-30(38)27-13-7-4-8-14-27/h3-8,11-14,21-22,30,41H,9-10,15-20,23-25H2,1-2H3/t30-,34?/m0/s1
Standard InChI Key: CEILMIJJZOQXDX-LUWJBUJKSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 19 667 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: 618.80 | Molecular Weight (Monoisotopic): 618.2876 | AlogP: 5.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 1.62 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.43 | Np Likeness Score: -0.22 |
References
| 1. (2020) Pharmaceutical compounds and their use as inhibitors of ubiquitin specific protease 19 (usp19), |
Source
Source(1):