AFN-001043
testedSeries A · 2-anilino-4-arylpyrimidinesC18H18N4O1 batch · 3 results
Structure
- Canonical SMILES
- CCc1ccc(Nc2ncc(OC)c(-c3ccccn3)n2)cc1
- Formula
- C18H18N4O
- InChIKey
- PVFFOSGTTSEKKJ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Et
- R2
- OMe
- Ar
- Pyridin-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 | 6.94 | Rejected | CRV-2026-00407-018 |
| ASY-EGFR-WT-02 | EGFR WT | 5.41 | Approved · locked | CRV-2026-00446-018 |
| ASY-H1975-01 | H1975 cells | 5.91 | Approved · locked | CRV-2026-00490-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001043-01 | 23.1 | 98.3 | 2026-09-17 |
Calculated properties
- MW (g/mol)
- 306.4≤ 500
- cLogP
- 3.85≤ 4
- TPSA (Ų)
- 59.960–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.17
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.01≤ 5
- Solubility (µM)
- 6.2≥ 50 µM
- Clint (µL/min/mg)
- 23.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.6
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001043
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