AFN-002257
testedSeries A · 2-anilino-4-arylpyrimidinesC18H17ClN6O1 batch · 3 results
Structure
- Canonical SMILES
- Clc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cncnc1
- Formula
- C18H17ClN6O
- InChIKey
- RQEMEQYWUVFJOV-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- Cl
- Ar
- Pyrimidin-5-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 | 7.87 | Approved · locked | CRV-2026-00417-014 |
| ASY-EGFR-WT-02 | EGFR WT | 5.70 | Approved · locked | CRV-2026-00456-014 |
| ASY-H1975-01 | H1975 cells | 7.19 | Rejected | CRV-2026-00509-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002257-01 | 19.1 | 95.7 | 2026-08-12 |
Calculated properties
- MW (g/mol)
- 368.8≤ 500
- cLogP
- 3.17≤ 4
- TPSA (Ų)
- 76.160–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.22
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.60≤ 5
- Solubility (µM)
- 14.7≥ 50 µM
- Clint (µL/min/mg)
- 22.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002257
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