| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3697543
Max Phase: Preclinical
Molecular Formula: C19H16F3N5OS
Molecular Weight: 419.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)N2[C@H]3CC[C@@H]2c2nnc(-c4cscn4)n2C3)cccc1C(F)(F)F
Standard InChI: InChI=1S/C19H16F3N5OS/c1-10-12(3-2-4-13(10)19(20,21)22)18(28)27-11-5-6-15(27)17-25-24-16(26(17)7-11)14-8-29-9-23-14/h2-4,8-9,11,15H,5-7H2,1H3/t11-,15+/m0/s1
Standard InChI Key: FUEAMKMSQWBPNG-XHDPSFHLSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 419.43 | Molecular Weight (Monoisotopic): 419.1028 | AlogP: 4.09 | #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: 1.29 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.51 |
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):