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ID: ALA3901705
Max Phase: Preclinical
Molecular Formula: C19H14ClF4N5O
Molecular Weight: 439.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1c2ncn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
Standard InChI: InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
Standard InChI Key: XWBAPCGFVQFCSO-SNVBAGLBSA-N
Associated Targets(Human)
P2X purinoceptor 7 5534 Activities
Cytochrome P450 2C19 29246 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
P2X purinoceptor 7 1132 Activities
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P2X purinoceptor 7 169 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: 439.80 | Molecular Weight (Monoisotopic): 439.0823 | AlogP: 4.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.59 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.34 |
References
| 1. Swanson DM, Savall BM, Coe KJ, Schoetens F, Koudriakova T, Skaptason J, Wall J, Rech J, Deng X, De Angelis M, Everson A, Lord B, Wang Q, Ao H, Scott B, Sepassi K, Lovenberg TW, Carruthers NI, Bhattacharya A, Letavic MA.. (2016) Identification of (R)-(2-Chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyridin-2-yl)-4-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methanone (JNJ 54166060), a Small Molecule Antagonist of the P2X7 receptor., 59 (18): [PMID:27548392] [10.1021/acs.jmedchem.6b00989] |
| 2. (2016) P2X7 modulators, |
Source
Source(2):