| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093075
Max Phase: Preclinical
Molecular Formula: C31H35F2N5O4S
Molecular Weight: 611.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=S1(=O)CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
Standard InChI: InChI=1S/C31H35F2N5O4S/c32-23-8-9-25(33)24(16-23)27-18-43(34,42)15-14-38(27)29(40)36-13-12-31(41,30(19-36)10-4-5-11-30)20-37-21-35-26(17-28(37)39)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,34,41H,4-5,10-15,18-20H2/t27-,31+,43?/m0/s1
Standard InChI Key: ADGMZSKBXKXKCQ-ZTHWJXPNSA-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: 611.71 | Molecular Weight (Monoisotopic): 611.2378 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 2.82 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.45 | Np Likeness Score: -0.74 |
References
| 1. (2020) Pharmaceutical compounds and their use as inhibitors of ubiquitin specific protease 19 (usp19), |
Source
Source(1):