| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326603
Max Phase: Preclinical
Molecular Formula: C19H18ClNO4S
Molecular Weight: 391.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C=C1O
Standard InChI: InChI=1S/C19H18ClNO4S/c20-16-4-6-17(7-5-16)26(24,25)21-9-8-13-2-1-3-14(10-13)15-11-18(22)19(23)12-15/h1-7,10-11,15,21-22H,8-9,12H2
Standard InChI Key: HZRKBGSHFNWQJJ-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane A2 receptor 5717 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: 391.88 | Molecular Weight (Monoisotopic): 391.0645 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.96 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.42 |
References
| 1. Ballatore C, Gay B, Huang L, Robinson KH, James MJ, Trojanowski JQ, Lee VM, Brunden KR, Smith AB.. (2014) Evaluation of the cyclopentane-1,2-dione as a potential bio-isostere of the carboxylic acid functional group., 24 (17): [PMID:25127105] [10.1016/j.bmcl.2014.07.047] |
Source
Source(1):