| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402583
Max Phase: Preclinical
Molecular Formula: C16H19IN6O
Molecular Weight: 438.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(C)C)c(Cn2cnc3nc(N)nc(N)c32)cc1I
Standard InChI: InChI=1S/C16H19IN6O/c1-8(2)10-5-12(24-3)11(17)4-9(10)6-23-7-20-15-13(23)14(18)21-16(19)22-15/h4-5,7-8H,6H2,1-3H3,(H4,18,19,21,22)
Standard InChI Key: AIOSARROJVJYTM-UHFFFAOYSA-N
Associated Targets(non-human)
P2rx3 P2X purinoceptor 3 (632 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: 438.27 | Molecular Weight (Monoisotopic): 438.0665 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.36 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.55 |
References
| 1. Lambertucci C, Sundukova M, Kachare DD, Panmand DS, Dal Ben D, Buccioni M, Marucci G, Marchenkova A, Thomas A, Nistri A, Cristalli G, Volpini R.. (2013) Evaluation of adenine as scaffold for the development of novel P2X3 receptor antagonists., 65 [PMID:23688699] [10.1016/j.ejmech.2013.04.037] |
Source
Source(1):