AFN-002726
testedSeries A · 2-anilino-4-arylpyrimidinesC17H12Cl2N4O1 batch · 3 results
Structure
- Canonical SMILES
- NC(=O)c1ccc(Nc2ncc(Cl)c(-c3cccc(Cl)c3)n2)cc1
- Formula
- C17H12Cl2N4O
- InChIKey
- JLCPIJXBTQIEIR-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CONH2
- R2
- Cl
- Ar
- 3-Cl-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 | 7.08 | Approved · locked | CRV-2026-00424-010 |
| ASY-EGFR-WT-02 | EGFR WT | 6.03 | Approved · locked | CRV-2026-00460-010 |
| ASY-H1975-01 | H1975 cells | 6.28 | Approved · locked | CRV-2026-00517-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002726-01 | 17.3 | 98.5 | 2026-06-07 |
Calculated properties
- MW (g/mol)
- 359.2≤ 500
- cLogP
- 4.29≤ 4
- TPSA (Ų)
- 80.960–110 Ų
- HBD
- 2
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.74≤ 5
- Solubility (µM)
- 9.4≥ 50 µM
- Clint (µL/min/mg)
- 26.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002726
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