| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706741
Max Phase: Preclinical
Molecular Formula: C21H25FN2O4S
Molecular Weight: 420.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1cccc2cccnc12
Standard InChI: InChI=1S/C21H25FN2O4S/c22-17-12-13-18(16(17)9-3-1-2-4-11-20(25)26)24-29(27,28)19-10-5-7-15-8-6-14-23-21(15)19/h1,3,5-8,10,14,16-18,24H,2,4,9,11-13H2,(H,25,26)/b3-1-/t16-,17+,18-/m0/s1
Standard InChI Key: WQRIRZONRYDKCT-ALVNHBQLSA-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: 420.51 | Molecular Weight (Monoisotopic): 420.1519 | AlogP: 3.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.36 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.58 | CX Basic pKa: 0.48 | CX LogP: 3.21 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.19 |
References
| 1. Klar U, Kuhnke J, Pletsch A, Rehwinkel H, Schreyer R. (1995) Novel prostanoid thromboxane A2 antagonists, 5 (12): [10.1016/0960-894X(95)00199-4] |
Source
Source(1):