| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3354614
Max Phase: Preclinical
Molecular Formula: C28H26ClNO4S
Molecular Weight: 508.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(c2ccccc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
Standard InChI: InChI=1S/C28H26ClNO4S/c29-22-9-12-24(13-10-22)35(33,34)30-23-11-14-25-19(7-4-8-20(25)16-23)15-21-17-26(31)27(28(21)32)18-5-2-1-3-6-18/h1-10,12-13,21,23,30-31H,11,14-17H2
Standard InChI Key: DGGMGXRMNVQDPS-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: 508.04 | Molecular Weight (Monoisotopic): 507.1271 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.65 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 5.97 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -0.29 |
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):