| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790103
Max Phase: Preclinical
Molecular Formula: C24H23N3O4S
Molecular Weight: 449.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)cc1
Standard InChI: InChI=1S/C24H23N3O4S/c1-30-23-13-11-22(12-14-23)27-18-21(25-26-27)8-5-17-31-32(28,29)24-15-9-20(10-16-24)19-6-3-2-4-7-19/h2-4,6-7,9-16,18H,5,8,17H2,1H3
Standard InChI Key: GLQSBNRUEGQIOV-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: 449.53 | Molecular Weight (Monoisotopic): 449.1409 | AlogP: 4.28 | #Rotatable Bonds: 9 |
| 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: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.17 |
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):