AFN-000455
testedSeries A · 2-anilino-4-arylpyrimidinesC20H17ClN41 batch · 3 results
Structure
- Canonical SMILES
- Cc1cnc(Nc2ccc(Cl)cc2)nc1-c1cn(C)c2ccccc12
- Formula
- C20H17ClN4
- InChIKey
- FGPLWGDSCAWKLX-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- Me
- 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 | 7.71 | Approved · locked | CRV-2026-00403-013 |
| ASY-EGFR-WT-02 | EGFR WT | 6.05 | Rejected | CRV-2026-00442-013 |
| ASY-H1975-01 | H1975 cells | 6.87 | Rejected | CRV-2026-00481-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000455-01 | 38.1 | 96.0 | 2026-10-02 |
Calculated properties
- MW (g/mol)
- 348.8≤ 500
- cLogP
- 5.34≤ 4
- TPSA (Ų)
- 42.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 25
- Fsp³
- 0.10
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.90≤ 5
- Solubility (µM)
- 1.2≥ 50 µM
- Clint (µL/min/mg)
- 42.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000455
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