| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198318
Max Phase: Preclinical
Molecular Formula: C18H14ClF3N4O2
Molecular Weight: 410.78
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(N2CCc3ncn(Cc4ccccc4C(F)(F)F)c3C2)=C1Cl
Standard InChI: InChI=1S/C18H14ClF3N4O2/c19-14-15(17(28)24-16(14)27)25-6-5-12-13(8-25)26(9-23-12)7-10-3-1-2-4-11(10)18(20,21)22/h1-4,9H,5-8H2,(H,24,27,28)
Standard InChI Key: RZRRRLIXSJSDSS-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: 410.78 | Molecular Weight (Monoisotopic): 410.0757 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.36 | CX Basic pKa: 5.85 | CX LogP: 1.83 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.19 |
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):