AFN-000256
testedSeries A · 2-anilino-4-arylpyrimidinesC21H17N3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1cnc(Nc2ccccc2)nc1-c1ccc2ccccc2c1
- Formula
- C21H17N3O
- InChIKey
- XGPCFAUWSAVEIF-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- H
- 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 | 6.55 | Rejected | CRV-2026-00401-025 |
| ASY-EGFR-WT-02 | EGFR WT | 5.72 | Approved · locked | CRV-2026-00440-025 |
| ASY-H1975-01 | H1975 cells | 5.66 | Approved · locked | CRV-2026-00479-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000256-01 | 35.0 | 99.9 | 2026-08-14 |
Calculated properties
- MW (g/mol)
- 327.4≤ 500
- cLogP
- 5.05≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 25
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.80≤ 5
- Solubility (µM)
- 3.1≥ 50 µM
- Clint (µL/min/mg)
- 59.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000256
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