AFN-001676
testedSeries A · 2-anilino-4-arylpyrimidinesC23H18N4O1 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc(Nc2ncc(C#N)c(-c3ccc4ccccc4c3)n2)cc1
- Formula
- C23H18N4O
- InChIKey
- GTRAQXFJCBEMET-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OEt
- R2
- CN
- Ar
- Naphthalen-2-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 | 7.39 | Approved · locked | CRV-2026-00413-001 |
| ASY-EGFR-WT-02 | EGFR WT | 6.00 | Approved · locked | CRV-2026-00452-001 |
| ASY-H1975-01 | H1975 cells | 6.40 | Approved · locked | CRV-2026-00500-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001676-01 | 23.3 | 96.6 | 2026-06-08 |
Calculated properties
- MW (g/mol)
- 366.4≤ 500
- cLogP
- 5.31≤ 4
- TPSA (Ų)
- 70.860–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 4
- Heavy atoms
- 28
- Fsp³
- 0.09
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.51≤ 5
- Solubility (µM)
- 1.6≥ 50 µM
- Clint (µL/min/mg)
- 50.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001676
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