| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1091740
Max Phase: Preclinical
Molecular Formula: C31H27ClFN3O4S
Molecular Weight: 592.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(Cl)c1
Standard InChI: InChI=1S/C31H27ClFN3O4S/c32-28-20-27(11-12-29(28)33)41(38,39)35-31(37)13-10-25-9-7-23(21-36-16-3-15-34-36)19-30(25)40-17-14-22-6-8-24-4-1-2-5-26(24)18-22/h1-9,11-12,15-16,18-20H,10,13-14,17,21H2,(H,35,37)
Standard InChI Key: PFIDKAWCTPWFID-UHFFFAOYSA-N
Associated Targets(non-human)
Prostanoid EP3 receptor 495 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: 592.09 | Molecular Weight (Monoisotopic): 591.1395 | AlogP: 5.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.46 | CX Basic pKa: 1.84 | CX LogP: 6.09 | CX LogD: 5.65 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -1.62 |
References
| 1. Asada M, Obitsu T, Kinoshita A, Nakai Y, Nagase T, Sugimoto I, Tanaka M, Takizawa H, Yoshikawa K, Sato K, Narita M, Ohuchida S, Nakai H, Toda M.. (2010) Discovery of novel N-acylsulfonamide analogs as potent and selective EP3 receptor antagonists., 20 (8): [PMID:20346663] [10.1016/j.bmcl.2010.02.034] |
Source
Source(1):