| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3354617
Max Phase: Preclinical
Molecular Formula: C34H38ClNO4S
Molecular Weight: 592.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1C1=C(OCC(C)C)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O
Standard InChI: InChI=1S/C34H38ClNO4S/c1-21(2)20-40-31-19-26(34(37)33(31)32-22(3)7-5-8-23(32)4)17-24-9-6-10-25-18-28(13-16-30(24)25)36-41(38,39)29-14-11-27(35)12-15-29/h5-12,14-15,21,26,28,36H,13,16-20H2,1-4H3
Standard InChI Key: YRBHJZIEWRWRGA-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: 592.20 | Molecular Weight (Monoisotopic): 591.2210 | AlogP: 7.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.62 | CX Basic pKa: | CX LogP: 8.38 | CX LogD: 8.38 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -0.36 |
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):