ID: ALA4061755
Chembl Id: CHEMBL4061755
PubChem CID: 2355050
Max Phase: Preclinical
Molecular Formula: C22H19NO5S
Molecular Weight: 409.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1
Standard InChI: InChI=1S/C22H19NO5S/c1-3-14-8-10-15(11-9-14)29(26,27)23-19-12-18-20(22(24)25)13(2)28-21(18)17-7-5-4-6-16(17)19/h4-12,23H,3H2,1-2H3,(H,24,25)
Standard InChI Key: SYXKVCNEOYJWTR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 409.46 | Molecular Weight (Monoisotopic): 409.0984 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.61 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.11 | CX Basic pKa: ┄ | CX LogP: 4.42 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.96 |
| 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] |
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