| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA518275
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O
Standard InChI: InChI=1S/C20H28O4/c1-2-3-4-5-6-7-8-9-14-17-18(19(21)22)15-12-10-11-13-16(15)20(23)24-17/h10-13,17-18H,2-9,14H2,1H3,(H,21,22)/t17-,18+/m0/s1
Standard InChI Key: OPPZUSGXDILZOQ-ZWKOTPCHSA-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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 4.92 | #Rotatable Bonds: 10 |
| 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: 3.97 | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 2.51 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: 0.68 |
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):