AFN-001068
testedSeries A · 2-anilino-4-arylpyrimidinesC20H21N3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccccc1-c1ccnc(Nc2ccc(C(C)C)cc2)n1
- Formula
- C20H21N3O
- InChIKey
- NKYJHJQADSGCPW-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- iPr
- R2
- H
- Ar
- 2-MeO-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 | 6.19 | Approved · locked | CRV-2026-00407-022 |
| ASY-EGFR-WT-02 | EGFR WT | 5.46 | Approved · locked | CRV-2026-00446-022 |
| ASY-H1975-01 | H1975 cells | 5.00 | Approved · locked | CRV-2026-00490-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001068-01 | 12.4 | 96.9 | 2026-09-22 |
Calculated properties
- MW (g/mol)
- 319.4≤ 500
- cLogP
- 5.02≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.20
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.35≤ 5
- Solubility (µM)
- 1.7≥ 50 µM
- Clint (µL/min/mg)
- 71.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001068
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