AFN-001174
testedSeries A · 2-anilino-4-arylpyrimidinesC18H18F3N51 batch · 3 results
Structure
- Canonical SMILES
- CC(C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C)c3)n2)cc1
- Formula
- C18H18F3N5
- InChIKey
- DMVIFXAKIHAZPZ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- iPr
- R2
- CF3
- 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 | 6.58 | Approved · locked | CRV-2026-00409-002 |
| ASY-EGFR-WT-02 | EGFR WT | 5.83 | Approved · locked | CRV-2026-00448-002 |
| ASY-H1975-01 | H1975 cells | 5.85 | Rejected | CRV-2026-00492-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001174-01 | 29.2 | 95.8 | 2026-10-19 |
Calculated properties
- MW (g/mol)
- 361.4≤ 500
- cLogP
- 4.76≤ 4
- TPSA (Ų)
- 55.660–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.28
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.04≤ 5
- Solubility (µM)
- 2.7≥ 50 µM
- Clint (µL/min/mg)
- 38.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001174
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