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ID: ALA4061261
Max Phase: Preclinical
Molecular Formula: C19H18ClF3N6O
Molecular Weight: 438.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
Standard InChI: InChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
Standard InChI Key: GWMBPHBWTOWNDM-NSHDSACASA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Liver 3974 Activities
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Cytochrome P450 2C19 29246 Activities
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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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Liver 4264 Activities
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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: 438.84 | Molecular Weight (Monoisotopic): 438.1183 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.58 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.68 |
References
| 1. Chrovian CC, Soyode-Johnson A, Peterson AA, Gelin CF, Deng X, Dvorak CA, Carruthers NI, Lord B, Fraser I, Aluisio L, Coe KJ, Scott B, Koudriakova T, Schoetens F, Sepassi K, Gallacher DJ, Bhattacharya A, Letavic MA.. (2018) A Dipolar Cycloaddition Reaction To Access 6-Methyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridines Enables the Discovery Synthesis and Preclinical Profiling of a P2X7 Antagonist Clinical Candidate., 61 (1): [PMID:29211470] [10.1021/acs.jmedchem.7b01279] |
Source
Source(1):