| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184401
Max Phase: Preclinical
Molecular Formula: C24H20F3NO4S
Molecular Weight: 475.49
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(CNC(=O)c2c(Cc3cccc(C(F)(F)F)c3)sc3c2CCOC3)c1
Standard InChI: InChI=1S/C24H20F3NO4S/c25-24(26,27)17-6-2-3-14(10-17)11-19-21(18-7-8-32-13-20(18)33-19)22(29)28-12-15-4-1-5-16(9-15)23(30)31/h1-6,9-10H,7-8,11-13H2,(H,28,29)(H,30,31)
Standard InChI Key: BAUOBGFGWYGDIL-UHFFFAOYSA-N
Associated Targets(Human)
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 475.49 | Molecular Weight (Monoisotopic): 475.1065 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.20 |
References
| 1. Wang W, He J, Yang J, Zhang C, Cheng Z, Zhang Y, Zhang Q, Wang P, Tang S, Wang X, Liu M, Lu W, Zhang HK.. (2022) Scaffold Hopping Strategy to Identify Prostanoid EP4 Receptor Antagonists for Cancer Immunotherapy., 65 (11.0): [PMID:35640059] [10.1021/acs.jmedchem.2c00448] |
Source
Source(1):