| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729864
Max Phase: Preclinical
Molecular Formula: C21H22FN5
Molecular Weight: 363.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(F)cc4)c3C2)nc1
Standard InChI: InChI=1S/C21H22FN5/c1-14-3-8-20(23-11-14)27-10-9-19-18(12-27)21(25-13-24-19)26-15(2)16-4-6-17(22)7-5-16/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,24,25,26)
Standard InChI Key: DUPYPBQTFOKCSC-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: 363.44 | Molecular Weight (Monoisotopic): 363.1859 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.80 | CX LogP: 4.19 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.83 |
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):