AFN-002439
testedSeries A · 2-anilino-4-arylpyrimidinesC21H23BrN6O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Br)cn1
- Formula
- C21H23BrN6O
- InChIKey
- CTYPEOUNQKTRND-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- Br
- 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 | 7.77 | Approved · locked | CRV-2026-00422-011 |
| ASY-EGFR-WT-02 | EGFR WT | 6.23 | Approved · locked | CRV-2026-00458-011 |
| ASY-H1975-01 | H1975 cells | 7.06 | Approved · locked | CRV-2026-00513-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002439-01 | 45.7 | 98.1 | 2026-06-27 |
Calculated properties
- MW (g/mol)
- 455.4≤ 500
- cLogP
- 3.81≤ 4
- TPSA (Ų)
- 66.460–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.29
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.54≤ 5
- Solubility (µM)
- 5.9≥ 50 µM
- Clint (µL/min/mg)
- 27.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.6
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002439
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