| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207941
Max Phase: Preclinical
Molecular Formula: C24H26F2N4O3
Molecular Weight: 456.49
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2CC2CCCN(C(=O)OC)C2)c(F)c1
Standard InChI: InChI=1S/C24H26F2N4O3/c1-14-6-7-20-19(9-14)28-22(21-17(25)10-16(11-18(21)26)23(31)27-2)30(20)13-15-5-4-8-29(12-15)24(32)33-3/h6-7,9-11,15H,4-5,8,12-13H2,1-3H3,(H,27,31)
Standard InChI Key: NKHHRLBCVCBDBN-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: 456.49 | Molecular Weight (Monoisotopic): 456.1973 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 4.61 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -1.42 |
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):