| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173102
Max Phase: Preclinical
Molecular Formula: C22H26Cl2N6OS
Molecular Weight: 457.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1.Cl
Standard InChI: InChI=1S/C22H25ClN6OS.ClH/c1-12-9-26-19-18(24)20(31-22(19)27-12)21(30)25-7-6-13-2-5-17(16(23)8-13)29-10-14-3-4-15(11-29)28-14;/h2,5,8-9,14-15,28H,3-4,6-7,10-11,24H2,1H3,(H,25,30);1H
Standard InChI Key: NRKCZHCBKJKAFT-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 25 268 Activities
Ubiquitin carboxyl-terminal hydrolase 28 268 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: Small molecule | 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: 457.00 | Molecular Weight (Monoisotopic): 456.1499 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.17 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.83 | CX LogP: 3.04 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.31 |
References
| 1. Kargbo RB.. (2017) Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases., 8 (12): [PMID:29259735] [10.1021/acsmedchemlett.7b00449] |
| 2. (2017) Thienopyrazine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(2):