| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079944
Max Phase: Preclinical
Molecular Formula: C31H34F2N4O3S
Molecular Weight: 580.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSC[C@H]1c1cc(F)ccc1F
Standard InChI: InChI=1S/C31H34F2N4O3S/c32-23-8-9-25(33)24(16-23)27-18-41-15-14-37(27)29(39)35-13-12-31(40,30(19-35)10-4-5-11-30)20-36-21-34-26(17-28(36)38)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,40H,4-5,10-15,18-20H2/t27-,31+/m0/s1
Standard InChI Key: JTBLBLKQMCPUPU-JTSJOTPCSA-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: 580.70 | Molecular Weight (Monoisotopic): 580.2320 | AlogP: 5.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 1.68 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.47 | Np Likeness Score: -0.78 |
References
| 1. (2020) Pharmaceutical compounds and their use as inhibitors of ubiquitin specific protease 19 (usp19), |
Source
Source(1):