| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760059
Max Phase: Preclinical
Molecular Formula: C22H36O3
Molecular Weight: 348.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCc1cccc(C(=O)O)c1O
Standard InChI: InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21(19)23)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
Standard InChI Key: HQVAQXLCHMEQLI-UHFFFAOYSA-N
Associated Targets(Human)
Small ubiquitin-related modifier 1 633 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: 348.53 | Molecular Weight (Monoisotopic): 348.2664 | AlogP: 6.72 | #Rotatable Bonds: 15 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.79 | CX Basic pKa: | CX LogP: 8.71 | CX LogD: 5.22 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: 0.40 |
References
| 1. Brackett CM,García-Casas A,Castillo-Lluva S,Blagg BSJ. (2020) Synthesis and Evaluation of Ginkgolic Acid Derivatives as SUMOylation Inhibitors., 11 (11): [PMID:33214832] [10.1021/acsmedchemlett.0c00353] |
Source
Source(1):