| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204449
Max Phase: Preclinical
Molecular Formula: C21H25N3
Molecular Weight: 319.45
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)nc(Cc1ccccc1)n2CC1CCNCC1
Standard InChI: InChI=1S/C21H25N3/c1-16-7-8-20-19(13-16)23-21(14-17-5-3-2-4-6-17)24(20)15-18-9-11-22-12-10-18/h2-8,13,18,22H,9-12,14-15H2,1H3
Standard InChI Key: GITCOGWEPWIGHI-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: 319.45 | Molecular Weight (Monoisotopic): 319.2048 | AlogP: 3.94 | #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: 4.06 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.23 |
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):