| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203265
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O2
Molecular Weight: 415.42
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C22H20F3N3O2/c1-2-15-7-10-20-19(12-15)27-21(26-13-18-4-3-11-29-18)28(20)14-16-5-8-17(9-6-16)30-22(23,24)25/h3-12H,2,13-14H2,1H3,(H,26,27)
Standard InChI Key: GTWZBUAYQIMRJJ-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: 415.42 | Molecular Weight (Monoisotopic): 415.1508 | AlogP: 5.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.81 | CX LogP: 6.54 | CX LogD: 6.44 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.63 |
References
| 1. Chen L, Zhang Z, Tian H, Jiang S, Ji Y, Liu M, Shen J, Cao Z, Wang K.. (2022) Synthesis of AC1903 analogs as potent transient receptor potential canonical channel 4/5 inhibitors and biological evaluation., 68 [PMID:35653869] [10.1016/j.bmc.2022.116853] |
Source
Source(1):