AFN-003226
testedSeries A · 2-anilino-4-arylpyrimidinesC16H11BrClN3O1 batch · 3 results
Structure
- Canonical SMILES
- Oc1ccc(Nc2ncc(Br)c(-c3cccc(Cl)c3)n2)cc1
- Formula
- C16H11BrClN3O
- InChIKey
- ADXCOZUNVYLVEZ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OH
- R2
- Br
- Ar
- 3-Cl-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 | 6.73 | Approved · locked | CRV-2026-00428-011 |
| ASY-EGFR-WT-02 | EGFR WT | 5.75 | Approved · locked | CRV-2026-00464-011 |
| ASY-H1975-01 | H1975 cells | 5.59 | Approved · locked | CRV-2026-00525-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003226-01 | 28.9 | 96.7 | 2026-09-19 |
Calculated properties
- MW (g/mol)
- 376.6≤ 500
- cLogP
- 5.01≤ 4
- TPSA (Ų)
- 58.060–110 Ų
- HBD
- 2
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 22
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.26≤ 5
- Solubility (µM)
- 2.1≥ 50 µM
- Clint (µL/min/mg)
- 39.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003226
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