| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867719
Max Phase: Preclinical
Molecular Formula: C20H29NO5
Molecular Weight: 363.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1O[C@@](C)(CCC(=O)O)[C@@H]1CC[C@@H](CCCN)O[C@@H]21
Standard InChI: InChI=1S/C20H29NO5/c1-20(11-10-17(22)23)15-9-8-13(5-4-12-21)25-18(15)14-6-3-7-16(24-2)19(14)26-20/h3,6-7,13,15,18H,4-5,8-12,21H2,1-2H3,(H,22,23)/t13-,15-,18+,20+/m1/s1
Standard InChI Key: ZPBULBIKBMYSAI-YSCXQKKWSA-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: 363.45 | Molecular Weight (Monoisotopic): 363.2046 | AlogP: 3.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 91.01 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: 10.20 | CX LogP: -0.15 | CX LogD: -0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: 1.78 |
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):