AFN-001405
testedSeries A · 2-anilino-4-arylpyrimidinesC18H16FN3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(Nc2ncc(C)c(-c3ccc(F)cc3)n2)cc1
- Formula
- C18H16FN3O
- InChIKey
- NAZSXHYORFGBCW-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OMe
- R2
- Me
- Ar
- 4-F-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 | 7.59 | Approved · locked | CRV-2026-00411-001 |
| ASY-EGFR-WT-02 | EGFR WT | 5.41 | Approved · locked | CRV-2026-00450-001 |
| ASY-H1975-01 | H1975 cells | 6.66 | Approved · locked | CRV-2026-00496-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001405-01 | 9.3 | 95.6 | 2026-06-03 |
Calculated properties
- MW (g/mol)
- 309.3≤ 500
- cLogP
- 4.34≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.11
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.84≤ 5
- Solubility (µM)
- 4.5≥ 50 µM
- Clint (µL/min/mg)
- 34.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 19.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001405
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.