| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202638
Max Phase: Preclinical
Molecular Formula: C22H24F3N3
Molecular Weight: 387.45
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)nc(Cc1ccc(C(F)(F)F)cc1)n2CC1CCNCC1
Standard InChI: InChI=1S/C22H24F3N3/c1-15-2-7-20-19(12-15)27-21(28(20)14-17-8-10-26-11-9-17)13-16-3-5-18(6-4-16)22(23,24)25/h2-7,12,17,26H,8-11,13-14H2,1H3
Standard InChI Key: DCCWRFGRCCDWJF-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 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: 387.45 | Molecular Weight (Monoisotopic): 387.1922 | AlogP: 4.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.85 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.35 | CX LogP: 4.94 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.37 |
References
| 1. Bae J, Kang KM, Kim YC.. (2022) Discovery of 5-methyl-1H-benzo[d]imidazole derivatives as novel P2X3 Receptor antagonists., 72 [PMID:35644300] [10.1016/j.bmcl.2022.128820] |
Source
Source(1):