| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3731913
Max Phase: Preclinical
Molecular Formula: C21H19F4N5
Molecular Weight: 417.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2CCc3ncnc(NCc4cc(F)cc(C(F)(F)F)c4)c3C2)nc1
Standard InChI: InChI=1S/C21H19F4N5/c1-13-2-3-19(26-9-13)30-5-4-18-17(11-30)20(29-12-28-18)27-10-14-6-15(21(23,24)25)8-16(22)7-14/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,27,28,29)
Standard InChI Key: YTSUDPYLHBQOSF-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: 417.41 | Molecular Weight (Monoisotopic): 417.1577 | AlogP: 4.51 | #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: 4.65 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.90 |
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):