AFN-002207
testedSeries A · 2-anilino-4-arylpyrimidinesC22H24N4O21 batch · 3 results
Structure
- Canonical SMILES
- COc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)c1
- Formula
- C22H24N4O2
- InChIKey
- JCDYGYWVLMUEGT-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- Me
- Ar
- 3-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 | 7.97 | Approved · locked | CRV-2026-00417-001 |
| ASY-EGFR-WT-02 | EGFR WT | 5.96 | Approved · locked | CRV-2026-00456-001 |
| ASY-H1975-01 | H1975 cells | 6.80 | Approved · locked | CRV-2026-00508-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002207-01 | 48.7 | 98.4 | 2026-07-06 |
Calculated properties
- MW (g/mol)
- 376.5≤ 500
- cLogP
- 4.04≤ 4
- TPSA (Ų)
- 59.560–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 28
- Fsp³
- 0.27
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.27≤ 5
- Solubility (µM)
- 5.1≥ 50 µM
- Clint (µL/min/mg)
- 27.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002207
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.