| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781777
Max Phase: Preclinical
Molecular Formula: C18H15IN4O3S
Molecular Weight: 494.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-n2cc(CCCOS(=O)(=O)c3ccc(I)cc3)nn2)c1
Standard InChI: InChI=1S/C18H15IN4O3S/c19-15-6-8-18(9-7-15)27(24,25)26-10-2-4-16-13-23(22-21-16)17-5-1-3-14(11-17)12-20/h1,3,5-9,11,13H,2,4,10H2
Standard InChI Key: SRLVYICQSCCMSQ-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: 494.31 | Molecular Weight (Monoisotopic): 493.9910 | AlogP: 3.08 | #Rotatable Bonds: 7 |
| 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: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -2.02 |
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):