| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3697546
Max Phase: Preclinical
Molecular Formula: C19H15ClF3N5OS
Molecular Weight: 453.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2nnc3n2C[C@@H]2CC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)cs1
Standard InChI: InChI=1S/C19H15ClF3N5OS/c1-9-24-13(8-30-9)16-25-26-17-14-6-5-10(7-27(16)17)28(14)18(29)11-3-2-4-12(15(11)20)19(21,22)23/h2-4,8,10,14H,5-7H2,1H3/t10-,14+/m0/s1
Standard InChI Key: JUMJDQUEHOPYEX-IINYFYTJSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Associated Targets(non-human)
P2X purinoceptor 7 1132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 453.88 | Molecular Weight (Monoisotopic): 453.0638 | AlogP: 4.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.71 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.45 |
References
| 1. (2015) 5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocines as P2X7 modulators, |
Source
Source(1):