| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA478136
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
Standard InChI: InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-15-18-19(20(22)23)16-13-11-12-14-17(16)21(24)25-18/h11-14,18-19H,2-10,15H2,1H3,(H,22,23)/t18-,19+/m0/s1
Standard InChI Key: OQSBKJDEQGTFDX-RBUKOAKNSA-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: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 5.31 | #Rotatable Bonds: 11 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 6.14 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 0.65 |
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):