ID: ALA4593466
Chembl Id: CHEMBL4593466
PubChem CID: 155568968
Max Phase: Preclinical
Molecular Formula: C14H13NO4
Molecular Weight: 259.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)COC(=O)[C@@H]1OC(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C14H13NO4/c1-14(2)8-18-13(17)11(14)19-12(16)10-5-3-9(7-15)4-6-10/h3-6,11H,8H2,1-2H3/t11-/m0/s1
Standard InChI Key: WWPRVAZTRYMJJO-NSHDSACASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 259.26 | Molecular Weight (Monoisotopic): 259.0845 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 0.49 |
| 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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