ID: ALA4438356
Chembl Id: CHEMBL4438356
PubChem CID: 155513014
Max Phase: Preclinical
Molecular Formula: C24H44O4
Molecular Weight: 396.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
Standard InChI: InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)28-22-23(26)27-20-24(22,2)3/h22H,4-20H2,1-3H3/t22-/m0/s1
Standard InChI Key: AHAPWFLOPVUYPV-QFIPXVFZSA-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: 396.61 | Molecular Weight (Monoisotopic): 396.3240 | AlogP: 6.74 | #Rotatable Bonds: 17 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.99 | CX LogD: 7.99 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.20 | 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] |
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