AFN-003227
testedSeries A · 2-anilino-4-arylpyrimidinesC17H14BrN3O21 batch · 3 results
Structure
- Canonical SMILES
- COc1cccc(-c2nc(Nc3ccc(O)cc3)ncc2Br)c1
- Formula
- C17H14BrN3O2
- InChIKey
- PTDBWMDWZOKBCB-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OH
- 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 | 6.91 | Approved · locked | CRV-2026-00428-012 |
| ASY-EGFR-WT-02 | EGFR WT | 5.91 | Approved · locked | CRV-2026-00464-012 |
| ASY-H1975-01 | H1975 cells | 6.27 | Approved · locked | CRV-2026-00525-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003227-01 | 21.9 | 95.5 | 2026-09-23 |
Calculated properties
- MW (g/mol)
- 372.2≤ 500
- cLogP
- 4.36≤ 4
- TPSA (Ų)
- 67.360–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.30≤ 5
- Solubility (µM)
- 3.5≥ 50 µM
- Clint (µL/min/mg)
- 32.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003227
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