| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3733248
Max Phase: Preclinical
Molecular Formula: C22H19F6N5
Molecular Weight: 467.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCc3ncnc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3C2)nc1
Standard InChI: InChI=1S/C22H19F6N5/c1-13-2-3-19(29-9-13)33-5-4-18-17(11-33)20(32-12-31-18)30-10-14-6-15(21(23,24)25)8-16(7-14)22(26,27)28/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,30,31,32)
Standard InChI Key: SIAXLGCGLBQUHO-UHFFFAOYSA-N
Associated Targets(Human)
P2X2/P2X3 heterotrimeric receptor 633 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 467.42 | Molecular Weight (Monoisotopic): 467.1545 | AlogP: 5.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.80 | CX LogP: 5.39 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.51 |
References
| 1. (2014) Tetrahydronaphthyridine and tetrahydropyrido[4,3-D]pyrimidine compounds and compositions thereof useful for the treatment of inflammatory and respiratory diseases, |
Source
Source(1):