AFN-001534
testedSeries A · 2-anilino-4-arylpyrimidinesC16H17N5O21 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(Nc2ncc(OC)c(-c3cnn(C)c3)n2)cc1
- Formula
- C16H17N5O2
- InChIKey
- IWSWYVKMKYBOTR-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OMe
- R2
- OMe
- Ar
- 1-Me-pyrazol-4-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 | 7.76 | Approved · locked | CRV-2026-00411-009 |
| ASY-EGFR-WT-02 | EGFR WT | 5.70 | Approved · locked | CRV-2026-00450-009 |
| ASY-H1975-01 | H1975 cells | 6.64 | Rejected | CRV-2026-00497-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001534-01 | 28.4 | 99.6 | 2026-06-14 |
Calculated properties
- MW (g/mol)
- 311.4≤ 500
- cLogP
- 2.64≤ 4
- TPSA (Ų)
- 74.160–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.19
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.28≤ 5
- Solubility (µM)
- 27.0≥ 50 µM
- Clint (µL/min/mg)
- 14.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.6
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001534
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