| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3733241
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CNc2ncnc3c2CN(c2ccc(C)cn2)CC3)cc(OC)c1
Standard InChI: InChI=1S/C22H25N5O2/c1-15-4-5-21(23-11-15)27-7-6-20-19(13-27)22(26-14-25-20)24-12-16-8-17(28-2)10-18(9-16)29-3/h4-5,8-11,14H,6-7,12-13H2,1-3H3,(H,24,25,26)
Standard InChI Key: UYIUMIQRAAFGIL-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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 3.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.80 | CX LogP: 3.32 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.33 |
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):