| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3923509
Max Phase: Preclinical
Molecular Formula: C20H16F4N4O
Molecular Weight: 404.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1F
Standard InChI: InChI=1S/C20H16F4N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m0/s1
Standard InChI Key: GBQXOGRJGKMVTD-LBPRGKRZSA-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: 404.37 | Molecular Weight (Monoisotopic): 404.1260 | AlogP: 4.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.84 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.58 |
References
| 1. (2016) P2X7 modulators, |
Source
Source(1):