AFN-002267
testedSeries A · 2-anilino-4-arylpyrimidinesC21H21BrN4O21 batch · 3 results
Structure
- Canonical SMILES
- COc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)c1
- Formula
- C21H21BrN4O2
- InChIKey
- WZVBTPLUCCCQAE-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- Br
- 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 | 7.62 | Approved · locked | CRV-2026-00417-016 |
| ASY-EGFR-WT-02 | EGFR WT | 6.09 | Approved · locked | CRV-2026-00456-016 |
| ASY-H1975-01 | H1975 cells | 6.85 | Approved · locked | CRV-2026-00509-008 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002267-01 | 20.6 | 97.6 | 2026-09-21 |
Calculated properties
- MW (g/mol)
- 441.3≤ 500
- cLogP
- 4.49≤ 4
- TPSA (Ų)
- 59.560–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 28
- Fsp³
- 0.24
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.03≤ 5
- Solubility (µM)
- 5.1≥ 50 µM
- Clint (µL/min/mg)
- 27.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002267
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.