AFN-002128
testedSeries A · 2-anilino-4-arylpyrimidinesC20H19F3N4O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccccc1-c1nc(Nc2ccc(N(C)C)cc2)ncc1C(F)(F)F
- Formula
- C20H19F3N4O
- InChIKey
- CBKHBTQEWRZBOX-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- NMe2
- 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 | 6.33 | Approved · locked | CRV-2026-00415-023 |
| ASY-EGFR-WT-02 | EGFR WT | 5.59 | Approved · locked | CRV-2026-00454-023 |
| ASY-H1975-01 | H1975 cells | 5.32 | Approved · locked | CRV-2026-00506-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002128-01 | 33.3 | 99.2 | 2026-08-03 |
Calculated properties
- MW (g/mol)
- 388.4≤ 500
- cLogP
- 4.98≤ 4
- TPSA (Ų)
- 50.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 28
- Fsp³
- 0.20
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.59≤ 5
- Solubility (µM)
- 1.3≥ 50 µM
- Clint (µL/min/mg)
- 47.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002128
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