AFN-002499
testedSeries A · 2-anilino-4-arylpyrimidinesC22H26N6O21 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2OC)cn1
- Formula
- C22H26N6O2
- InChIKey
- MLEMGTIOMJGTBO-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- OMe
- Ar
- 6-MeO-pyridin-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 | 7.79 | Approved · locked | CRV-2026-00422-015 |
| ASY-EGFR-WT-02 | EGFR WT | 6.07 | Approved · locked | CRV-2026-00458-015 |
| ASY-H1975-01 | H1975 cells | 6.63 | Approved · locked | CRV-2026-00513-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002499-01 | 49.5 | 95.9 | 2026-06-22 |
Calculated properties
- MW (g/mol)
- 406.5≤ 500
- cLogP
- 3.05≤ 4
- TPSA (Ų)
- 75.660–110 Ų
- HBD
- 1
- HBA
- 8
- Rotatable bonds
- 6
- Aromatic rings
- 3
- Heavy atoms
- 30
- Fsp³
- 0.32
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.29≤ 5
- Solubility (µM)
- 15.4≥ 50 µM
- Clint (µL/min/mg)
- 25.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002499
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