AFN-001652
testedSeries A · 2-anilino-4-arylpyrimidinesC17H14F3N3OS1 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc(Nc2ncc(C(F)(F)F)c(-c3ccsc3)n2)cc1
- Formula
- C17H14F3N3OS
- InChIKey
- SASFJFMQUQYLRC-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OEt
- R2
- CF3
- Ar
- Thiophen-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 | 7.12 | Approved · locked | CRV-2026-00411-027 |
| ASY-EGFR-WT-02 | EGFR WT | 5.78 | Approved · locked | CRV-2026-00450-027 |
| ASY-H1975-01 | H1975 cells | 5.75 | Approved · locked | CRV-2026-00499-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001652-01 | 39.7 | 97.8 | 2026-09-23 |
Calculated properties
- MW (g/mol)
- 365.4≤ 500
- cLogP
- 5.37≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 25
- Fsp³
- 0.18
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.67≤ 5
- Solubility (µM)
- 1.1≥ 50 µM
- Clint (µL/min/mg)
- 43.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 20.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001652
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.