| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757386
Max Phase: Preclinical
Molecular Formula: C24H20N4O3S
Molecular Weight: 444.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-n2cc(CCCOS(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)c1
Standard InChI: InChI=1S/C24H20N4O3S/c25-17-19-6-4-10-23(16-19)28-18-22(26-27-28)9-5-15-31-32(29,30)24-13-11-21(12-14-24)20-7-2-1-3-8-20/h1-4,6-8,10-14,16,18H,5,9,15H2
Standard InChI Key: BIVDCRABYHOJOZ-UHFFFAOYSA-N
Associated Targets(Human)
26S proteasome non-ATPase regulatory subunit 10 86 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: 444.52 | Molecular Weight (Monoisotopic): 444.1256 | AlogP: 4.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.51 |
References
| 1. Kanabar D,Farrales P,Kabir A,Juang D,Gnanmony M,Almasri J,Torrents N,Shukla S,Gupta V,Dukhande VV,D'Souza A,Muth A. (2020) Optimizing the aryl-triazole of cjoc42 for enhanced gankyrin binding and anti-cancer activity., 30 (17): [PMID:32738965] [10.1016/j.bmcl.2020.127372] |
Source
Source(1):