| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3909714
Max Phase: Preclinical
Molecular Formula: C30H41NO4S
Molecular Weight: 511.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)Cc1cc2ccccc2s1
Standard InChI: InChI=1S/C30H41NO4S/c1-5-31(6-2)27(33)16-10-8-7-9-14-24-25(29(35)30(3,4)28(24)34)18-17-22(32)20-23-19-21-13-11-12-15-26(21)36-23/h7,9,11-13,15,17-19,22,24-25,29,32,35H,5-6,8,10,14,16,20H2,1-4H3/b9-7-,18-17+/t22?,24-,25-,29+/m1/s1
Standard InChI Key: YEMANPZYEQIDPU-NBFZGHLFSA-N
Associated Targets(Human)
Prostanoid EP1 receptor 1696 Activities
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: 511.73 | Molecular Weight (Monoisotopic): 511.2756 | AlogP: 5.55 | #Rotatable Bonds: 12 |
| Polar Surface Area: 77.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: 0.42 |
References
| 1. (2015) Treatment of inflammatory bowel disease, |
Source
Source(1):