AFN-000539
testedSeries A · 2-anilino-4-arylpyrimidinesC17H12ClF3N4O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccc(Cl)cc3)ncc2C(F)(F)F)cn1
- Formula
- C17H12ClF3N4O
- InChIKey
- SCNSVTRUCCZVSX-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- CF3
- 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 | 7.61 | Approved · locked | CRV-2026-00403-029 |
| ASY-EGFR-WT-02 | EGFR WT | 5.75 | Approved · locked | CRV-2026-00442-029 |
| ASY-H1975-01 | H1975 cells | 6.42 | Approved · locked | CRV-2026-00483-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000539-01 | 17.6 | 95.3 | 2026-06-04 |
Calculated properties
- MW (g/mol)
- 380.8≤ 500
- cLogP
- 4.96≤ 4
- TPSA (Ų)
- 59.960–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.12
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.41≤ 5
- Solubility (µM)
- 2.9≥ 50 µM
- Clint (µL/min/mg)
- 43.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000539
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