| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200742
Max Phase: Preclinical
Molecular Formula: C17H16ClF3N4O2
Molecular Weight: 400.79
Associated Items:
Representations
Canonical SMILES: Cn1ncc(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)c(Cl)c1=O
Standard InChI: InChI=1S/C17H16ClF3N4O2/c1-23-16(27)15(18)13(8-22-23)24-6-7-25(14(26)10-24)9-11-4-2-3-5-12(11)17(19,20)21/h2-5,8H,6-7,9-10H2,1H3
Standard InChI Key: DYNYSAUUBPQCEE-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: 2.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.75 |
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):