AFN-002258
testedSeries A · 2-anilino-4-arylpyrimidinesC23H20ClN5O1 batch · 3 results
Structure
- Canonical SMILES
- Clc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cnc2ccccc2c1
- Formula
- C23H20ClN5O
- InChIKey
- WBGSPQCYXFHXNJ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- Cl
- Ar
- Quinolin-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 | 7.86 | Approved · locked | CRV-2026-00417-015 |
| ASY-EGFR-WT-02 | EGFR WT | 6.09 | Rejected | CRV-2026-00456-015 |
| ASY-H1975-01 | H1975 cells | 6.88 | Approved · locked | CRV-2026-00509-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002258-01 | 26.9 | 98.9 | 2026-06-10 |
Calculated properties
- MW (g/mol)
- 417.9≤ 500
- cLogP
- 4.93≤ 4
- TPSA (Ų)
- 63.260–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 30
- Fsp³
- 0.17
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.02≤ 5
- Solubility (µM)
- 1.8≥ 50 µM
- Clint (µL/min/mg)
- 58.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002258
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