| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3697544
Max Phase: Preclinical
Molecular Formula: C17H12Cl2FN5OS
Molecular Weight: 424.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Cl)c(F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cscn3)n1C2
Standard InChI: InChI=1S/C17H12Cl2FN5OS/c18-10-3-2-9(13(19)14(10)20)17(26)25-8-1-4-12(25)16-23-22-15(24(16)5-8)11-6-27-7-21-11/h2-3,6-8,12H,1,4-5H2/t8-,12+/m0/s1
Standard InChI Key: LEXDKUWFGJVJTC-QPUJVOFHSA-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: 424.29 | Molecular Weight (Monoisotopic): 423.0124 | AlogP: 4.21 | #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: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.63 |
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):