AFN-002398
testedSeries A · 2-anilino-4-arylpyrimidinesC24H23FN61 batch · 3 results
Structure
- Canonical SMILES
- CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5ccccc5c4)n3)cc2)CC1
- Formula
- C24H23FN6
- InChIKey
- VVWFCHJTFQJUTD-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- F
- Ar
- Quinolin-3-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 | 8.05 | Approved · locked | CRV-2026-00422-005 |
| ASY-EGFR-WT-02 | EGFR WT | 5.83 | Approved · locked | CRV-2026-00458-005 |
| ASY-H1975-01 | H1975 cells | 6.86 | Approved · locked | CRV-2026-00512-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002398-01 | 5.5 | 99.0 | 2026-07-23 |
Calculated properties
- MW (g/mol)
- 414.5≤ 500
- cLogP
- 4.33≤ 4
- TPSA (Ų)
- 57.260–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 31
- Fsp³
- 0.21
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.26≤ 5
- Solubility (µM)
- 3.2≥ 50 µM
- Clint (µL/min/mg)
- 47.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.6
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002398
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