| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1829808
Max Phase: Preclinical
Molecular Formula: C22H24ClNO4S
Molecular Weight: 433.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1=C(O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
Standard InChI: InChI=1S/C22H24ClNO4S/c1-2-20-21(25)14-17(22(20)26)13-16-5-3-4-15(12-16)10-11-24-29(27,28)19-8-6-18(23)7-9-19/h3-9,12,17,24-25H,2,10-11,13-14H2,1H3
Standard InChI Key: NXWOMRQRCZYWSE-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane A2 receptor 5717 Activities
Associated Targets(non-human)
Thromboxane A2 receptor 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 433.96 | Molecular Weight (Monoisotopic): 433.1115 | AlogP: 4.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.61 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.44 |
References
| 1. Ballatore C, Soper JH, Piscitelli F, James M, Huang L, Atasoylu O, Huryn DM, Trojanowski JQ, Lee VM, Brunden KR, Smith AB.. (2011) Cyclopentane-1,3-dione: a novel isostere for the carboxylic acid functional group. Application to the design of potent thromboxane (A2) receptor antagonists., 54 (19): [PMID:21863799] [10.1021/jm200980u] |
Source
Source(1):