| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3697541
Max Phase: Preclinical
Molecular Formula: C19H16ClF3N6O
Molecular Weight: 436.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nnc3n2C[C@@H]2CC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)[nH]n1
Standard InChI: InChI=1S/C19H16ClF3N6O/c1-9-7-13(25-24-9)16-26-27-17-14-6-5-10(8-28(16)17)29(14)18(30)11-3-2-4-12(15(11)20)19(21,22)23/h2-4,7,10,14H,5-6,8H2,1H3,(H,24,25)/t10-,14+/m0/s1
Standard InChI Key: JDZGMBZXGAFIMR-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 |
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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 |
|---|
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: 436.83 | Molecular Weight (Monoisotopic): 436.1026 | AlogP: 4.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 2.83 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.55 |
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):