| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188031
Max Phase: Preclinical
Molecular Formula: C25H31N3O2
Molecular Weight: 405.54
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1CCC(Cn2c(Cc3ccc(OC)cc3)nc3cc(C)ccc32)CC1
Standard InChI: InChI=1S/C25H31N3O2/c1-4-25(29)27-13-11-20(12-14-27)17-28-23-10-5-18(2)15-22(23)26-24(28)16-19-6-8-21(30-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3
Standard InChI Key: IKEWMYOELJUHNN-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: 405.54 | Molecular Weight (Monoisotopic): 405.2416 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.91 | CX LogP: 4.21 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.46 |
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):