ID: ALA4565970
Chembl Id: CHEMBL4565970
PubChem CID: 155550314
Max Phase: Preclinical
Molecular Formula: C13H13BrO4
Molecular Weight: 313.15
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C13H13BrO4/c1-13(2)7-17-12(16)10(13)18-11(15)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m0/s1
Standard InChI Key: OWYCCIQZYDINBV-JTQLQIEISA-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: 313.15 | Molecular Weight (Monoisotopic): 311.9997 | AlogP: 2.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: 0.90 |
| 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] |
Source(1):
