| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080134
Max Phase: Preclinical
Molecular Formula: C23H18O7
Molecular Weight: 406.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(-c2c(O)cc3c(c2O)C(=O)c2c(O)cc(C)cc2C3=O)c1
Standard InChI: InChI=1S/C23H18O7/c1-10-4-14-19(16(24)5-10)23(28)20-15(21(14)26)9-17(25)18(22(20)27)11-6-12(29-2)8-13(7-11)30-3/h4-9,24-25,27H,1-3H3
Standard InChI Key: IFAOKANVCIAVBC-UHFFFAOYSA-N
Associated Targets(Human)
ATP-citrate synthase 168 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 406.39 | Molecular Weight (Monoisotopic): 406.1053 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.15 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 0.99 |
References
| 1. Koerner SK, Hanai JI, Bai S, Jernigan FE, Oki M, Komaba C, Shuto E, Sukhatme VP, Sun L.. (2017) Design and synthesis of emodin derivatives as novel inhibitors of ATP-citrate lyase., 126 [PMID:27997879] [10.1016/j.ejmech.2016.12.018] |
Source
Source(1):