| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926646
Max Phase: Preclinical
Molecular Formula: C28H31NO6S
Molecular Weight: 509.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)o1
Standard InChI: InChI=1S/C28H31NO6S/c1-19(2)17-29(36(32,33)28-14-7-20(3)35-28)25-15-23-5-4-6-24(23)16-26(25)34-18-22-10-8-21(9-11-22)12-13-27(30)31/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31)/b13-12+
Standard InChI Key: PMSJJQQHDLYFCS-OUKQBFOZSA-N
Associated Targets(non-human)
Prostanoid EP1 receptor 301 Activities
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: 509.62 | Molecular Weight (Monoisotopic): 509.1872 | AlogP: 5.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.05 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.59 |
References
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source
Source(1):