| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4751703
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC/C=C/c1cccc(O)c1C(=O)O
Standard InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h12-16,21H,2-11H2,1H3,(H,22,23)/b14-12+
Standard InChI Key: UJXVOXJVVBSHRC-WYMLVPIESA-N
Associated Targets(Human)
PC-3 62116 Activities
Small ubiquitin-related modifier 1 633 Activities
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MDA-MB-231 73002 Activities
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Small ubiquitin-related modifier 2 88 Activities
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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 |
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Properties
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 6.02 | #Rotatable Bonds: 12 |
| 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: 2.52 | CX Basic pKa: | CX LogP: 7.55 | CX LogD: 4.04 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: 0.87 |
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):