AFN-000576
testedSeries A · 2-anilino-4-arylpyrimidinesC21H16ClN3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1cnc(Nc2ccc(Cl)cc2)nc1-c1ccc2ccccc2c1
- Formula
- C21H16ClN3O
- InChIKey
- BXTGDHXBCFVYIK-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- OMe
- Ar
- Naphthalen-2-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 | 6.91 | Approved · locked | CRV-2026-00405-004 |
| ASY-EGFR-WT-02 | EGFR WT | 6.02 | Approved · locked | CRV-2026-00444-004 |
| ASY-H1975-01 | H1975 cells | 5.88 | Approved · locked | CRV-2026-00484-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000576-01 | 43.8 | 97.7 | 2026-06-09 |
Calculated properties
- MW (g/mol)
- 361.8≤ 500
- cLogP
- 5.70≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- 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
- 5.94≤ 5
- Solubility (µM)
- 1.2≥ 50 µM
- Clint (µL/min/mg)
- 66.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000576
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