AFN-002875
testedSeries A · 2-anilino-4-arylpyrimidinesC21H15FN41 batch · 3 results
Structure
- Canonical SMILES
- C#Cc1ccc(Nc2ncc(F)c(-c3cn(C)c4ccccc34)n2)cc1
- Formula
- C21H15FN4
- InChIKey
- ICDOWICSPGTJJA-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- ethynyl
- R2
- F
- 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 | 7.62 | Approved · locked | CRV-2026-00426-001 |
| ASY-EGFR-WT-02 | EGFR WT | 5.87 | Approved · locked | CRV-2026-00462-001 |
| ASY-H1975-01 | H1975 cells | 6.70 | Approved · locked | CRV-2026-00520-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002875-01 | 20.2 | 96.7 | 2026-07-04 |
Calculated properties
- MW (g/mol)
- 342.4≤ 500
- cLogP
- 4.50≤ 4
- TPSA (Ų)
- 42.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 26
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.52≤ 5
- Solubility (µM)
- 5.2≥ 50 µM
- Clint (µL/min/mg)
- 40.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 20.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002875
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