| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201385
Max Phase: Preclinical
Molecular Formula: C27H32F3N3O2
Molecular Weight: 487.57
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)nc(Cc1ccc(C(F)(F)F)cc1)n2CC1CCN(C(=O)OC(C)(C)C)CC1
Standard InChI: InChI=1S/C27H32F3N3O2/c1-18-5-10-23-22(15-18)31-24(16-19-6-8-21(9-7-19)27(28,29)30)33(23)17-20-11-13-32(14-12-20)25(34)35-26(2,3)4/h5-10,15,20H,11-14,16-17H2,1-4H3
Standard InChI Key: JZISBWDPKGCSNT-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: 487.57 | Molecular Weight (Monoisotopic): 487.2447 | AlogP: 6.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.91 | CX LogP: 6.22 | CX LogD: 6.21 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.56 |
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):