| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272661
Max Phase: Preclinical
Molecular Formula: C27H34F3NO3S
Molecular Weight: 509.63
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
Standard InChI: InChI=1S/C27H34F3NO3S/c1-18(2)15-24(33)25-12-11-23(35-25)7-4-14-31-21(9-13-26(31)34)8-10-22(32)17-19-5-3-6-20(16-19)27(28,29)30/h3,5-6,11-12,16,18,21-22,32H,4,7-10,13-15,17H2,1-2H3/t21-,22+/m0/s1
Standard InChI Key: SHPLALYCOYXIBQ-FCHUYYIVSA-N
Associated Targets(Human)
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: 509.63 | Molecular Weight (Monoisotopic): 509.2211 | AlogP: 6.30 | #Rotatable Bonds: 12 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -0.47 |
References
| 1. Wu X, Yang X, Liang Q, Xue X, Huang J, Wang J, Xu Y, Tong R, Liu M, Zhou Q, Shi J.. (2021) Drugs for the treatment of glaucoma: Targets, structure-activity relationships and clinical research., 226 [PMID:34536672] [10.1016/j.ejmech.2021.113842] |
Source
Source(1):