AFN-002283
testedSeries A · 2-anilino-4-arylpyrimidinesC20H18F3N5O1 batch · 3 results
Structure
- Canonical SMILES
- FC(F)(F)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccccn1
- Formula
- C20H18F3N5O
- InChIKey
- UYEDFJUUYUKWQS-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- CF3
- Ar
- Pyridin-2-yl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.89 | Rejected | CRV-2026-00417-018 |
| ASY-EGFR-WT-02 | EGFR WT | 5.70 | Approved · locked | CRV-2026-00456-018 |
| ASY-H1975-01 | H1975 cells | 6.27 | Approved · locked | CRV-2026-00510-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002283-01 | 41.3 | 98.2 | 2026-09-11 |
Calculated properties
- MW (g/mol)
- 401.4≤ 500
- cLogP
- 4.14≤ 4
- TPSA (Ų)
- 63.260–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.25
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.93≤ 5
- Solubility (µM)
- 7.1≥ 50 µM
- Clint (µL/min/mg)
- 38.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002283
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.