AFN-001366
testedSeries A · 2-anilino-4-arylpyrimidinesC18H13ClF3N3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1-c1cccc(Cl)c1
- Formula
- C18H13ClF3N3O
- InChIKey
- TYMDIBVVKGVDEX-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CF3
- R2
- OMe
- Ar
- 3-Cl-phenyl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.50 | Approved · locked | CRV-2026-00409-025 |
| ASY-EGFR-WT-02 | EGFR WT | 5.90 | Approved · locked | CRV-2026-00448-025 |
| ASY-H1975-01 | H1975 cells | 6.58 | Approved · locked | CRV-2026-00495-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001366-01 | 8.5 | 98.4 | 2026-09-04 |
Calculated properties
- MW (g/mol)
- 379.8≤ 500
- cLogP
- 5.57≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.11
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 6.05≤ 5
- Solubility (µM)
- 1.6≥ 50 µM
- Clint (µL/min/mg)
- 48.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 20.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001366
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