| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4575244
Max Phase: Preclinical
Molecular Formula: C23H29Cl2N5O2S
Molecular Weight: 437.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc3c(cc12)CCC3O
Standard InChI: InChI=1S/C23H27N5O2S.2ClH/c24-19-17-13-15-3-6-18(29)20(15)27-23(17)31-21(19)22(30)26-8-7-14-1-4-16(5-2-14)28-11-9-25-10-12-28;;/h1-2,4-5,13,18,25,29H,3,6-12,24H2,(H,26,30);2*1H
Standard InChI Key: XKJRKCYFUSAJKF-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 28 268 Activities
Ubiquitin carboxyl-terminal hydrolase 25 268 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 437.57 | Molecular Weight (Monoisotopic): 437.1885 | AlogP: 2.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.51 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: 8.89 | CX LogP: 2.62 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.95 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):