| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4095161
Max Phase: Preclinical
Molecular Formula: C22H16N2O7S
Molecular Weight: 452.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C22H16N2O7S/c1-13-7-9-16(12-18(13)24(27)28)32(29,30)23-15-8-10-19-17(11-15)20(22(25)26)21(31-19)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,25,26)
Standard InChI Key: BZELKXNCEXQTJA-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: 452.44 | Molecular Weight (Monoisotopic): 452.0678 | AlogP: 4.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.75 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.27 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 1.11 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.21 |
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):