ID: ALA4524489
Chembl Id: CHEMBL4524489
PubChem CID: 155520132
Max Phase: Preclinical
Molecular Formula: C15H18O5
Molecular Weight: 278.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOc1ccc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc1
Standard InChI: InChI=1S/C15H18O5/c1-4-18-11-7-5-10(6-8-11)13(16)20-12-14(17)19-9-15(12,2)3/h5-8,12H,4,9H2,1-3H3/t12-/m0/s1
Standard InChI Key: RUYHQFSIZOLIKA-LBPRGKRZSA-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: Unknown | 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: 278.30 | Molecular Weight (Monoisotopic): 278.1154 | AlogP: 2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.63 |
| 1. Fang H, He J, Ran T, Chen H, Jin W, Tang B, Hong Z, Fang M.. (2019) Synthesis, biological activities, and docking studies of d-pantolactone derivatives as novel FAS inhibitors., 27 (20): [PMID:31492533] [10.1016/j.bmc.2019.115069] |
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