| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268509
Max Phase: Preclinical
Molecular Formula: C11H13F3O4S
Molecular Weight: 298.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(CCc1ccccc1)CC(O)(O)C(F)(F)F
Standard InChI: InChI=1S/C11H13F3O4S/c12-11(13,14)10(15,16)8-19(17,18)7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2
Standard InChI Key: RBNUZFAOIRZVQC-UHFFFAOYSA-N
Associated Targets(non-human)
Carboxylesterase 379 Activities
Liver carboxylesterase B-1 10 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Juvenile hormone esterase 10 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 298.28 | Molecular Weight (Monoisotopic): 298.0487 | AlogP: 0.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: | CX LogP: 1.15 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.59 |
References
| 1. Wheelock CE, Severson TF, Hammock BD.. (2001) Synthesis of new carboxylesterase inhibitors and evaluation of potency and water solubility., 14 (12): [PMID:11743738] [10.1021/tx015508+] |
Source
Source(1):