| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3918589
Max Phase: Preclinical
Molecular Formula: C23H22ClF5N6O
Molecular Weight: 528.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCC(F)(F)CC3)c(Cl)ccc2n1
Standard InChI: InChI=1S/C23H22ClF5N6O/c1-30-18-5-2-14-16(34-18)4-3-15(24)19(14)20(36)31-12-17(35-8-6-22(25,26)7-9-35)13-10-32-21(33-11-13)23(27,28)29/h2-5,10-11,17H,6-9,12H2,1H3,(H,30,34)(H,31,36)
Standard InChI Key: JRRPIMRCCYRYSU-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Associated Targets(non-human)
P2X purinoceptor 7 169 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: 528.91 | Molecular Weight (Monoisotopic): 528.1464 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.86 | CX LogP: 4.19 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.41 |
References
| 1. Rech JC, Bhattacharya A, Branstetter BJ, Love CJ, Leenaerts JE, Cooymans LP, Eckert WA, Ao H, Wang Q, Chaplan SR, Wickenden AD, Lebsack AD, Breitenbucher JG.. (2016) The discovery and preclinical characterization of 6-chloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)quinoline-5-carboxamide based P2X7 antagonists., 26 (19): [PMID:27595421] [10.1016/j.bmcl.2016.08.029] |
Source
Source(1):