| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985387
Max Phase: Preclinical
Molecular Formula: C25H25F3N2O5S2
Molecular Weight: 554.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(/C=C/C(=O)O)cc2)n1
Standard InChI: InChI=1S/C25H25F3N2O5S2/c1-16(2)13-30(37(33,34)24-29-17(3)15-36-24)21-10-9-20(25(26,27)28)12-22(21)35-14-19-6-4-18(5-7-19)8-11-23(31)32/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)/b11-8+
Standard InChI Key: SLHKHBZSGXVQFX-DHZHZOJOSA-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: 554.61 | Molecular Weight (Monoisotopic): 554.1157 | AlogP: 6.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.80 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -1.16 |
References
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source
Source(1):