| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3966610
Max Phase: Preclinical
Molecular Formula: C22H34O5
Molecular Weight: 378.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC#CCCCC(=O)O)C(=O)C(C)(C)[C@H]1O
Standard InChI: InChI=1S/C22H34O5/c1-4-5-8-11-16(23)14-15-18-17(20(26)22(2,3)21(18)27)12-9-6-7-10-13-19(24)25/h14-18,21,23,27H,4-5,7-8,10-13H2,1-3H3,(H,24,25)/b15-14+/t16-,17+,18+,21-/m0/s1
Standard InChI Key: YQYNOBUZBOFQFN-SFKLEDFFSA-N
Associated Targets(Human)
Prostanoid EP1 receptor 1696 Activities
Prostanoid EP3 receptor 1985 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Prostanoid EP4 receptor 2181 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: 378.51 | Molecular Weight (Monoisotopic): 378.2406 | AlogP: 3.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 1.15 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 1.67 |
References
| 1. (2015) Treatment of inflammatory bowel disease, |
Source
Source(1):