| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3350918
Max Phase: Preclinical
Molecular Formula: C20H34O3S
Molecular Weight: 354.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCSC[C@H]1C2CCC(O2)[C@H]1C/C=C\CCCC(=O)O
Standard InChI: InChI=1S/C20H34O3S/c1-2-3-4-9-14-24-15-17-16(18-12-13-19(17)23-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/b7-5-/t16-,17+,18?,19?/m0/s1
Standard InChI Key: YHSIOGBAMKKEDO-WEKRCISESA-N
Associated Targets(Human)
Thromboxane A2 receptor 5717 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 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: 354.56 | Molecular Weight (Monoisotopic): 354.2229 | AlogP: 5.29 | #Rotatable Bonds: 13 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 2.16 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.36 | Np Likeness Score: 1.06 |
References
| 1. Hall SE, Han WC, Harris DN, Hedberg A, Ogletree ML.. (1989) 9,11-Epoxy-9-homo-14-thiaprost-5-enoic acid derivatives: potent thromboxane A2 antagonists., 32 (5): [PMID:2523485] [10.1021/jm00125a009] |
Source
Source(1):