| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA479103
Max Phase: Preclinical
Molecular Formula: C16H28O4
Molecular Weight: 284.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O
Standard InChI: InChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13(14(17)18)16(2,3)15(19)20-12/h12-13H,4-11H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
Standard InChI Key: VJPROSAZBRXZGE-OLZOCXBDSA-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: 284.40 | Molecular Weight (Monoisotopic): 284.1988 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| 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: 4.41 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 1.79 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: 1.30 |
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):