AFN-000535
testedSeries A · 2-anilino-4-arylpyrimidinesC20H14ClF3N41 batch · 3 results
Structure
- Canonical SMILES
- Cn1cc(-c2nc(Nc3ccc(Cl)cc3)ncc2C(F)(F)F)c2ccccc21
- Formula
- C20H14ClF3N4
- InChIKey
- YSBMUEYZAFFAAP-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- CF3
- Ar
- 1-Me-indol-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 | 6.98 | Approved · locked | CRV-2026-00403-028 |
| ASY-EGFR-WT-02 | EGFR WT | 6.35 | Approved · locked | CRV-2026-00442-028 |
| ASY-H1975-01 | H1975 cells | 6.27 | Approved · locked | CRV-2026-00483-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000535-01 | 21.4 | 96.3 | 2026-10-03 |
Calculated properties
- MW (g/mol)
- 402.8≤ 500
- cLogP
- 6.05≤ 4
- TPSA (Ų)
- 42.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 28
- Fsp³
- 0.10
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.75≤ 5
- Solubility (µM)
- 0.7≥ 50 µM
- Clint (µL/min/mg)
- 86.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000535
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