AFN-002631
testedSeries A · 2-anilino-4-arylpyrimidinesC16H12N4O2S21 batch · 3 results
Structure
- Canonical SMILES
- CS(=O)(=O)c1ccc(Nc2ncc(C#N)c(-c3cccs3)n2)cc1
- Formula
- C16H12N4O2S2
- InChIKey
- UBMBKLCSFSGTLC-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- SO2Me
- R2
- CN
- Ar
- Thiophen-2-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 | 6.85 | Approved · locked | CRV-2026-00422-032 |
| ASY-EGFR-WT-02 | EGFR WT | 5.53 | Approved · locked | CRV-2026-00458-032 |
| ASY-H1975-01 | H1975 cells | 5.83 | Rejected | CRV-2026-00515-008 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002631-01 | 23.3 | 99.2 | 2026-10-23 |
Calculated properties
- MW (g/mol)
- 356.4≤ 500
- cLogP
- 3.22≤ 4
- TPSA (Ų)
- 95.760–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.52≤ 5
- Solubility (µM)
- 14.0≥ 50 µM
- Clint (µL/min/mg)
- 22.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 8.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002631
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.