ID: ALA4764919
Chembl Id: CHEMBL4764919
PubChem CID: 23659164
Max Phase: Preclinical
Molecular Formula: C13H18O3
Molecular Weight: 222.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCc1cccc(O)c1C(=O)O
Standard InChI: InChI=1S/C13H18O3/c1-2-3-4-5-7-10-8-6-9-11(14)12(10)13(15)16/h6,8-9,14H,2-5,7H2,1H3,(H,15,16)
Standard InChI Key: XXWAOOWYHQQGJJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 222.28 | Molecular Weight (Monoisotopic): 222.1256 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.64 | CX Basic pKa: ┄ | CX LogP: 4.71 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: 0.80 |
| 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] |
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