| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4093181
Max Phase: Preclinical
Molecular Formula: C28H28O6
Molecular Weight: 460.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(C(=O)O)oc1C
Standard InChI: InChI=1S/C28H28O6/c1-3-4-5-7-12-20-13-23-22(19-10-8-6-9-11-19)15-27(29)34-25(23)16-24(20)32-17-21-14-26(28(30)31)33-18(21)2/h6,8-11,13-16H,3-5,7,12,17H2,1-2H3,(H,30,31)
Standard InChI Key: VVWJROPOIVSXSJ-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: 460.53 | Molecular Weight (Monoisotopic): 460.1886 | AlogP: 6.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.88 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.15 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: 0.02 |
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):