AFN-000514
testedSeries A · 2-anilino-4-arylpyrimidinesC14H11BrClN51 batch · 3 results
Structure
- Canonical SMILES
- Cn1cc(-c2nc(Nc3ccc(Cl)cc3)ncc2Br)cn1
- Formula
- C14H11BrClN5
- InChIKey
- RKHBWTCNIVZBDT-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- Br
- 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 | 7.52 | Approved · locked | CRV-2026-00403-024 |
| ASY-EGFR-WT-02 | EGFR WT | 5.81 | Approved · locked | CRV-2026-00442-024 |
| ASY-H1975-01 | H1975 cells | 6.20 | Approved · locked | CRV-2026-00482-008 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000514-01 | 38.2 | 97.7 | 2026-06-03 |
Calculated properties
- MW (g/mol)
- 364.6≤ 500
- cLogP
- 4.04≤ 4
- TPSA (Ų)
- 55.660–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 21
- Fsp³
- 0.07
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.85≤ 5
- Solubility (µM)
- 5.5≥ 50 µM
- Clint (µL/min/mg)
- 29.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000514
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