AFN-000139
testedSeries A · 2-anilino-4-arylpyrimidinesC17H16N4O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccccc3)ncc2C)cn1
- Formula
- C17H16N4O
- InChIKey
- PFYAQWFNTZEDQK-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- H
- R2
- Me
- 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 | 7.46 | Approved · locked | CRV-2026-00401-004 |
| ASY-EGFR-WT-02 | EGFR WT | 5.17 | Approved · locked | CRV-2026-00440-004 |
| ASY-H1975-01 | H1975 cells | 6.35 | Approved · locked | CRV-2026-00476-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000139-01 | 17.8 | 97.0 | 2026-08-27 |
Calculated properties
- MW (g/mol)
- 292.3≤ 500
- cLogP
- 3.60≤ 4
- TPSA (Ų)
- 59.960–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 22
- Fsp³
- 0.12
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.72≤ 5
- Solubility (µM)
- 12.1≥ 50 µM
- Clint (µL/min/mg)
- 23.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000139
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