| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198355
Max Phase: Preclinical
Molecular Formula: C18H12ClF3N4O3
Molecular Weight: 424.77
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(C(F)(F)F)cc3)C2)=C1Cl
Standard InChI: InChI=1S/C18H12ClF3N4O3/c19-13-14(16(28)25-15(13)27)26-6-5-11-12(7-26)23-8-24-17(11)29-10-3-1-9(2-4-10)18(20,21)22/h1-4,8H,5-7H2,(H,25,27,28)
Standard InChI Key: HDGYDUBTKDZXEE-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: 424.77 | Molecular Weight (Monoisotopic): 424.0550 | AlogP: 2.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 2.07 | CX LogP: 2.31 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -0.93 |
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):