| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104330
Max Phase: Preclinical
Molecular Formula: C24H23NO5S
Molecular Weight: 437.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1C(=O)O
Standard InChI: InChI=1S/C24H23NO5S/c1-14-21(23(26)27)19-13-20(17-7-5-6-8-18(17)22(19)30-14)25-31(28,29)16-11-9-15(10-12-16)24(2,3)4/h5-13,25H,1-4H3,(H,26,27)
Standard InChI Key: MYYYBCPHNGXWGJ-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: 437.52 | Molecular Weight (Monoisotopic): 437.1297 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.61 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 1.73 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.99 |
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):