| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197599
Max Phase: Preclinical
Molecular Formula: C16H13ClF3N3O3
Molecular Weight: 387.75
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)=C1Cl
Standard InChI: InChI=1S/C16H13ClF3N3O3/c17-12-13(15(26)21-14(12)25)23-6-5-22(11(24)8-23)7-9-3-1-2-4-10(9)16(18,19)20/h1-4H,5-8H2,(H,21,25,26)
Standard InChI Key: DBPOJBBDCSJWSW-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: 387.75 | Molecular Weight (Monoisotopic): 387.0598 | AlogP: 1.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: | CX LogP: 0.96 | CX LogD: 0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -1.05 |
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):