| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4852872
Max Phase: Preclinical
Molecular Formula: C16H17NO7S3
Molecular Weight: 431.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Cc1cccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
Standard InChI: InChI=1S/C16H17NO7S3/c1-25(19,20)11-12-4-3-5-13(10-12)16(18)17-27(23,24)15-8-6-14(7-9-15)26(2,21)22/h3-10H,11H2,1-2H3,(H,17,18)
Standard InChI Key: KEIXDDXVGHRVPE-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: 431.51 | Molecular Weight (Monoisotopic): 431.0167 | AlogP: 0.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 131.52 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: -0.14 | CX LogD: -1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.34 |
References
| 1. Kanabar D, Kabir A, Chavan T, Kong J, Yoganathan S, Muth A.. (2021) Identification of novel gankyrin binding scaffolds by high throughput virtual screening., 43 [PMID:33865970] [10.1016/j.bmcl.2021.128043] |
Source
Source(1):