AFN-002368
testedSeries A · 2-anilino-4-arylpyrimidinesC23H27N5O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccccc1-c1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
- Formula
- C23H27N5O
- InChIKey
- FFDRSIBUGRGTRC-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- 4-Me-piperazin-1-yl
- R2
- Me
- 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 | 7.47 | Approved · locked | CRV-2026-00422-001 |
| ASY-EGFR-WT-02 | EGFR WT | 5.46 | Rejected | CRV-2026-00458-001 |
| ASY-H1975-01 | H1975 cells | 6.62 | Approved · locked | CRV-2026-00512-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002368-01 | 13.6 | 95.4 | 2026-06-19 |
Calculated properties
- MW (g/mol)
- 389.5≤ 500
- cLogP
- 3.96≤ 4
- TPSA (Ų)
- 53.560–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.30
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.77≤ 5
- Solubility (µM)
- 3.9≥ 50 µM
- Clint (µL/min/mg)
- 32.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 19.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002368
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.