| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799564
Max Phase: Preclinical
Molecular Formula: C18H18IN3O4S
Molecular Weight: 499.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(I)cc3)nn2)cc1
Standard InChI: InChI=1S/C18H18IN3O4S/c1-25-17-8-6-16(7-9-17)22-13-15(20-21-22)3-2-12-26-27(23,24)18-10-4-14(19)5-11-18/h4-11,13H,2-3,12H2,1H3
Standard InChI Key: MHBNTCKQZHJTGG-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: 499.33 | Molecular Weight (Monoisotopic): 499.0063 | AlogP: 3.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.31 | 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: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -1.60 |
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):