AFN-001372
testedSeries A · 2-anilino-4-arylpyrimidinesC16H12F3N3OS1 batch · 3 results
Structure
- Canonical SMILES
- COc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccsc1
- Formula
- C16H12F3N3OS
- InChIKey
- IKKGWIHYUUTTMG-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CF3
- R2
- OMe
- 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 | 7.35 | Approved · locked | CRV-2026-00409-027 |
| ASY-EGFR-WT-02 | EGFR WT | 5.51 | Approved · locked | CRV-2026-00448-027 |
| ASY-H1975-01 | H1975 cells | 6.56 | Approved · locked | CRV-2026-00495-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001372-01 | 12.5 | 96.3 | 2026-06-07 |
Calculated properties
- MW (g/mol)
- 351.4≤ 500
- cLogP
- 4.98≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.45≤ 5
- Solubility (µM)
- 2.6≥ 50 µM
- Clint (µL/min/mg)
- 37.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 19.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001372
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