| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA446529
Max Phase: Preclinical
Molecular Formula: C16H20O4
Molecular Weight: 276.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
Standard InChI: InChI=1S/C16H20O4/c1-2-3-4-5-10-13-14(15(17)18)11-8-6-7-9-12(11)16(19)20-13/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)/t13-,14+/m0/s1
Standard InChI Key: IECOAJSMYAHBPA-UONOGXRCSA-N
Associated Targets(non-human)
Fatty acid synthase 89 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 276.33 | Molecular Weight (Monoisotopic): 276.1362 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: 0.82 |
References
| 1. Wang X, Lin J, Chen Y, Zhong W, Zhao G, Liu H, Li S, Wang L, Li S.. (2009) Novel fatty acid synthase (FAS) inhibitors: design, synthesis, biological evaluation, and molecular docking studies., 17 (5): [PMID:19223187] [10.1016/j.bmc.2009.01.050] |
Source
Source(1):