| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335473
Max Phase: Preclinical
Molecular Formula: C18H18ClNO4S
Molecular Weight: 379.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
Standard InChI: InChI=1S/C18H18ClNO4S/c19-14-4-7-16(8-5-14)25(23,24)20-15-6-9-17-12(10-15)2-1-3-13(17)11-18(21)22/h1-5,7-8,15,20H,6,9-11H2,(H,21,22)
Standard InChI Key: XMIGWECSZMISCA-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: 379.87 | Molecular Weight (Monoisotopic): 379.0645 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.78 |
References
| 1. Wang X, Liu L, Huang L, Herbst-Robinson K, Cornec AS, James MJ, Sugiyama S, Bassetto M, Brancale A, Trojanowski JQ, Lee VM, Smith AB, Brunden KR, Ballatore C.. (2014) Potent, long-acting cyclopentane-1,3-Dione thromboxane (A2)-receptor antagonists., 5 (9): [PMID:25221659] [10.1021/ml5002085] |
Source
Source(1):