| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206431
Max Phase: Preclinical
Molecular Formula: C21H15ClF4N4O3
Molecular Weight: 482.82
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(N2CCc3c(nc(C4CC4)nc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl
Standard InChI: InChI=1S/C21H15ClF4N4O3/c22-15-16(19(32)29-18(15)31)30-6-5-11-13(8-30)27-17(9-1-2-9)28-20(11)33-14-4-3-10(23)7-12(14)21(24,25)26/h3-4,7,9H,1-2,5-6,8H2,(H,29,31,32)
Standard InChI Key: KDPDTBWBSJYOIF-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: 482.82 | Molecular Weight (Monoisotopic): 482.0769 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| 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: 2.60 | CX LogP: 3.26 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.01 |
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):