| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4087965
Max Phase: Preclinical
Molecular Formula: C20H18O6
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(OCc2ccc(C(=O)O)o2)ccc2c3c(c(=O)oc12)CCCC3
Standard InChI: InChI=1S/C20H18O6/c1-11-16(24-10-12-6-8-17(25-12)19(21)22)9-7-14-13-4-2-3-5-15(13)20(23)26-18(11)14/h6-9H,2-5,10H2,1H3,(H,21,22)
Standard InChI Key: FEVMIGKSSIYWOY-UHFFFAOYSA-N
Associated Targets(Human)
ATP-citrate synthase 168 Activities
Molecule Features
| Natural Product: Yes | 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: 354.36 | Molecular Weight (Monoisotopic): 354.1103 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.88 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.11 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 0.16 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.45 |
References
| 1. Jernigan FE, Hanai JI, Sukhatme VP, Sun L.. (2017) Discovery of furan carboxylate derivatives as novel inhibitors of ATP-citrate lyase via virtual high-throughput screening., 27 (4): [PMID:28129980] [10.1016/j.bmcl.2017.01.001] |
Source
Source(1):