| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204294
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O2
Molecular Weight: 411.93
Associated Items:
Representations
Canonical SMILES: COC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1
Standard InChI: InChI=1S/C23H26ClN3O2/c1-16-3-8-21-20(13-16)25-22(14-17-4-6-19(24)7-5-17)27(21)15-18-9-11-26(12-10-18)23(28)29-2/h3-8,13,18H,9-12,14-15H2,1-2H3
Standard InChI Key: UWIVCUPYGZJQHQ-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 3 1991 Activities
P2X2/P2X3 heterotrimeric receptor 633 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 411.93 | Molecular Weight (Monoisotopic): 411.1714 | AlogP: 5.07 | #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: 4.89 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.63 |
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):