ID: ALA4795647
Chembl Id: CHEMBL4795647
PubChem CID: 162672928
Max Phase: Preclinical
Molecular Formula: C13H16O3
Molecular Weight: 220.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC/C=C/c1cccc(O)c1C(=O)O
Standard InChI: InChI=1S/C13H16O3/c1-2-3-4-5-7-10-8-6-9-11(14)12(10)13(15)16/h5-9,14H,2-4H2,1H3,(H,15,16)/b7-5+
Standard InChI Key: WTEJTLJKOZTKAH-FNORWQNLSA-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: 220.27 | Molecular Weight (Monoisotopic): 220.1099 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| 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: 2.52 | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: 1.13 |
| 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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