AFN-002219
testedSeries A · 2-anilino-4-arylpyrimidinesC21H23N5O21 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cn1
- Formula
- C21H23N5O2
- InChIKey
- OUNCFFJGEHDHRQ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- Me
- Ar
- 6-MeO-pyridin-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 | 8.05 | Approved · locked | CRV-2026-00417-006 |
| ASY-EGFR-WT-02 | EGFR WT | 5.78 | Approved · locked | CRV-2026-00456-006 |
| ASY-H1975-01 | H1975 cells | 7.19 | Approved · locked | CRV-2026-00508-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002219-01 | 25.6 | 98.1 | 2026-06-25 |
Calculated properties
- MW (g/mol)
- 377.4≤ 500
- cLogP
- 3.44≤ 4
- TPSA (Ų)
- 72.460–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 28
- Fsp³
- 0.29
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.57≤ 5
- Solubility (µM)
- 11.8≥ 50 µM
- Clint (µL/min/mg)
- 29.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002219
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.