AFN-002135
testedSeries A · 2-anilino-4-arylpyrimidinesC22H20F3N51 batch · 3 results
Structure
- Canonical SMILES
- CN(C)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cn(C)c4ccccc34)n2)cc1
- Formula
- C22H20F3N5
- InChIKey
- HCWPHUBHLAIPSY-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- NMe2
- R2
- CF3
- Ar
- 1-Me-indol-3-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 | 7.13 | Approved · locked | CRV-2026-00415-025 |
| ASY-EGFR-WT-02 | EGFR WT | 6.26 | Rejected | CRV-2026-00454-025 |
| ASY-H1975-01 | H1975 cells | 6.45 | Approved · locked | CRV-2026-00507-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002135-01 | 10.7 | 96.2 | 2026-09-10 |
Calculated properties
- MW (g/mol)
- 411.4≤ 500
- cLogP
- 5.46≤ 4
- TPSA (Ų)
- 46.060–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 30
- Fsp³
- 0.18
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.48≤ 5
- Solubility (µM)
- 1.3≥ 50 µM
- Clint (µL/min/mg)
- 67.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002135
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