AFN-000798
testedSeries A · 2-anilino-4-arylpyrimidinesC20H15FN41 batch · 3 results
Structure
- Canonical SMILES
- Cc1ccc(Nc2ncc(F)c(-c3cnc4ccccc4c3)n2)cc1
- Formula
- C20H15FN4
- InChIKey
- XVMKVYVPUYIUBS-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Me
- 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 | 7.73 | Approved · locked | CRV-2026-00405-028 |
| ASY-EGFR-WT-02 | EGFR WT | 5.62 | Approved · locked | CRV-2026-00444-028 |
| ASY-H1975-01 | H1975 cells | 6.96 | Approved · locked | CRV-2026-00487-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000798-01 | 31.7 | 97.6 | 2026-07-09 |
Calculated properties
- MW (g/mol)
- 330.4≤ 500
- cLogP
- 4.88≤ 4
- TPSA (Ų)
- 50.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 25
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.41≤ 5
- Solubility (µM)
- 2.4≥ 50 µM
- Clint (µL/min/mg)
- 58.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000798
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