| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4525925
Max Phase: Preclinical
Molecular Formula: C21H20F2N6OS
Molecular Weight: 442.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1
Standard InChI: InChI=1S/C21H20F2N6OS/c22-15-10-17(29-7-5-26-6-8-29)16(23)9-12(15)3-4-27-20(30)19-18(25)14-2-1-13(11-24)28-21(14)31-19/h1-2,9-10,26H,3-8,25H2,(H,27,30)
Standard InChI Key: NLPOCSCDDQNFKN-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.50 | Molecular Weight (Monoisotopic): 442.1387 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.07 | 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: 8.78 | CX LogP: 3.14 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.82 |
References
| 1. (2017) Thienopyridine carboxamides as ubiquitin-specific protease inhibitors, |
Source
Source(1):