AFN-000179
testedSeries A · 2-anilino-4-arylpyrimidinesC16H13ClN4O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccccc3)ncc2Cl)cn1
- Formula
- C16H13ClN4O
- InChIKey
- GAEASECAKPFRSY-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- H
- R2
- Cl
- 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 | 7.53 | Approved · locked | CRV-2026-00401-013 |
| ASY-EGFR-WT-02 | EGFR WT | 5.34 | Approved · locked | CRV-2026-00440-013 |
| ASY-H1975-01 | H1975 cells | 6.86 | Approved · locked | CRV-2026-00477-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000179-01 | 6.7 | 96.5 | 2026-06-28 |
Calculated properties
- MW (g/mol)
- 312.8≤ 500
- cLogP
- 3.94≤ 4
- TPSA (Ų)
- 59.960–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 22
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.94≤ 5
- Solubility (µM)
- 6.3≥ 50 µM
- Clint (µL/min/mg)
- 38.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000179
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.