AFN-001314
testedSeries A · 2-anilino-4-arylpyrimidinesC15H11BrF3N51 batch · 3 results
Structure
- Canonical SMILES
- Cn1cc(-c2nc(Nc3ccc(C(F)(F)F)cc3)ncc2Br)cn1
- Formula
- C15H11BrF3N5
- InChIKey
- IDSHBKULQONGGK-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CF3
- R2
- Br
- Ar
- 1-Me-pyrazol-4-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 | 7.70 | Approved · locked | CRV-2026-00409-018 |
| ASY-EGFR-WT-02 | EGFR WT | 5.95 | Approved · locked | CRV-2026-00448-018 |
| ASY-H1975-01 | H1975 cells | 6.39 | Approved · locked | CRV-2026-00494-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001314-01 | 24.0 | 99.1 | 2026-07-22 |
Calculated properties
- MW (g/mol)
- 398.2≤ 500
- cLogP
- 4.40≤ 4
- TPSA (Ų)
- 55.660–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.44≤ 5
- Solubility (µM)
- 2.9≥ 50 µM
- Clint (µL/min/mg)
- 35.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001314
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.