| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187981
Max Phase: Preclinical
Molecular Formula: C22H24F2N4O
Molecular Weight: 398.46
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2CC2CCCNC2)c(F)c1
Standard InChI: InChI=1S/C22H24F2N4O/c1-13-5-6-19-18(8-13)27-21(28(19)12-14-4-3-7-26-11-14)20-16(23)9-15(10-17(20)24)22(29)25-2/h5-6,8-10,14,26H,3-4,7,11-12H2,1-2H3,(H,25,29)
Standard InChI Key: LCDRECFEYCRYIZ-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: 398.46 | Molecular Weight (Monoisotopic): 398.1918 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.95 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 10.34 | CX LogP: 3.53 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.26 |
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):