| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204508
Max Phase: Preclinical
Molecular Formula: C18H19F3N4O3
Molecular Weight: 396.37
Associated Items:
Representations
Canonical SMILES: Cn1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cc(=O)n(C)c1=O
Standard InChI: InChI=1S/C18H19F3N4O3/c1-22-14(9-15(26)23(2)17(22)28)24-7-8-25(16(27)11-24)10-12-5-3-4-6-13(12)18(19,20)21/h3-6,9H,7-8,10-11H2,1-2H3
Standard InChI Key: KJNKNNGKDVOKKK-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 5 300 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: 396.37 | Molecular Weight (Monoisotopic): 396.1409 | AlogP: 0.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.21 |
References
| 1. Zhang Z, Chen L, Tian H, Liu M, Jiang S, Shen J, Wang K, Cao Z.. (2022) Discovery of pyrroledione analogs as potent transient receptor potential canonical channel 5 inhibitors., 61 [PMID:35143983] [10.1016/j.bmcl.2022.128612] |
Source
Source(1):