AFN-002428
testedSeries A · 2-anilino-4-arylpyrimidinesC22H24BrN5O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccccc1-c1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Br
- Formula
- C22H24BrN5O
- InChIKey
- DRTPGYGFFJXNNX-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- Br
- 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 | 7.25 | Approved · locked | CRV-2026-00422-008 |
| ASY-EGFR-WT-02 | EGFR WT | 5.87 | Approved · locked | CRV-2026-00458-008 |
| ASY-H1975-01 | H1975 cells | 6.60 | Approved · locked | CRV-2026-00512-008 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002428-01 | 28.9 | 97.8 | 2026-06-17 |
Calculated properties
- MW (g/mol)
- 454.4≤ 500
- cLogP
- 4.41≤ 4
- TPSA (Ų)
- 53.560–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.27
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)
- 2.4≥ 50 µM
- Clint (µL/min/mg)
- 42.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002428
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