| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335481
Max Phase: Preclinical
Molecular Formula: C24H26O2
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1C1=C(O)CC(Cc2cccc3c2CCCC3)C1=O
Standard InChI: InChI=1S/C24H26O2/c1-15-7-5-8-16(2)22(15)23-21(25)14-19(24(23)26)13-18-11-6-10-17-9-3-4-12-20(17)18/h5-8,10-11,19,25H,3-4,9,12-14H2,1-2H3
Standard InChI Key: RSHNCVXKIMUWTH-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: 346.47 | Molecular Weight (Monoisotopic): 346.1933 | AlogP: 5.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.95 | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.47 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: 0.52 |
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):