ID: ALA4799355
Chembl Id: CHEMBL4799355
PubChem CID: 162677289
Max Phase: Preclinical
Molecular Formula: C18H26O3
Molecular Weight: 290.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCC/C=C/c1ccc(C(=O)O)c(O)c1
Standard InChI: InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(18(20)21)17(19)14-15/h10-14,19H,2-9H2,1H3,(H,20,21)/b11-10+
Standard InChI Key: CPDFJKOCEKKCIP-ZHACJKMWSA-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: 290.40 | Molecular Weight (Monoisotopic): 290.1882 | AlogP: 5.24 | #Rotatable Bonds: 10 |
| 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: 2.86 | CX Basic pKa: ┄ | CX LogP: 6.66 | CX LogD: 3.17 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 0.93 |
| 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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