AFN-002391
testedSeries A · 2-anilino-4-arylpyrimidinesC19H20FN5S1 batch · 3 results
Structure
- Canonical SMILES
- CN1CCN(c2ccc(Nc3ncc(F)c(-c4cccs4)n3)cc2)CC1
- Formula
- C19H20FN5S
- InChIKey
- IDTYSNSURLPGQI-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- F
- Ar
- Thiophen-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 | 7.75 | Approved · locked | CRV-2026-00422-003 |
| ASY-EGFR-WT-02 | EGFR WT | 6.02 | Approved · locked | CRV-2026-00458-003 |
| ASY-H1975-01 | H1975 cells | 6.99 | Rejected | CRV-2026-00512-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002391-01 | 41.2 | 98.6 | 2026-10-28 |
Calculated properties
- MW (g/mol)
- 369.5≤ 500
- cLogP
- 3.84≤ 4
- TPSA (Ų)
- 44.360–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.26
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.98≤ 5
- Solubility (µM)
- 7.6≥ 50 µM
- Clint (µL/min/mg)
- 32.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002391
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