| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3954031
Max Phase: Preclinical
Molecular Formula: C26H30O5S
Molecular Weight: 454.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)[C@H](CC#CCCCC(=O)O)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O
Standard InChI: InChI=1S/C26H30O5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(28)29)21(25(26)31)14-13-18(27)16-19-15-17-9-7-8-11-22(17)32-19/h7-9,11,13-15,18,20-21,25,27,31H,4,6,10,12,16H2,1-2H3,(H,28,29)/b14-13+/t18?,20-,21-,25+/m1/s1
Standard InChI Key: MNSSULPKPIROKW-ZNVAMYPYSA-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 |
|---|
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: 454.59 | Molecular Weight (Monoisotopic): 454.1814 | AlogP: 4.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 5 | 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: 5.08 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: 0.76 |
References
| 1. (2015) Treatment of inflammatory bowel disease, |
Source
Source(1):