| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208809
Max Phase: Preclinical
Molecular Formula: C17H16ClF3N4O2
Molecular Weight: 400.79
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)C(=O)C1CN(c2cn[nH]c(=O)c2Cl)C1
Standard InChI: InChI=1S/C17H16ClF3N4O2/c1-24(7-10-4-2-3-5-12(10)17(19,20)21)16(27)11-8-25(9-11)13-6-22-23-15(26)14(13)18/h2-6,11H,7-9H2,1H3,(H,23,26)
Standard InChI Key: BZIWFIMEQLUTME-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: 400.79 | Molecular Weight (Monoisotopic): 400.0914 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -1.92 |
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):