AFN-001968
testedSeries A · 2-anilino-4-arylpyrimidinesC19H13F3N4O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccccc1-c1nc(Nc2ccc(C#N)cc2)ncc1C(F)(F)F
- Formula
- C19H13F3N4O
- InChIKey
- QDYJRCXVNXPJPI-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CN
- R2
- CF3
- Ar
- 2-MeO-phenyl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.32 | Approved · locked | CRV-2026-00415-003 |
| ASY-EGFR-WT-02 | EGFR WT | 5.63 | Approved · locked | CRV-2026-00454-003 |
| ASY-H1975-01 | H1975 cells | 6.70 | Approved · locked | CRV-2026-00504-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001968-01 | 11.5 | 98.2 | 2026-07-01 |
Calculated properties
- MW (g/mol)
- 370.3≤ 500
- cLogP
- 4.79≤ 4
- TPSA (Ų)
- 70.860–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 27
- Fsp³
- 0.10
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.33≤ 5
- Solubility (µM)
- 4.1≥ 50 µM
- Clint (µL/min/mg)
- 32.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001968
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