AFN-000827
testedSeries A · 2-anilino-4-arylpyrimidinesC18H16BrN3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1cccc(-c2nc(Nc3ccc(C)cc3)ncc2Br)c1
- Formula
- C18H16BrN3O
- InChIKey
- HWJRHVJGTPUMLF-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Me
- R2
- Br
- Ar
- 3-MeO-phenyl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.36 | Approved · locked | CRV-2026-00405-031 |
| ASY-EGFR-WT-02 | EGFR WT | 6.03 | Approved · locked | CRV-2026-00444-031 |
| ASY-H1975-01 | H1975 cells | 6.25 | Approved · locked | CRV-2026-00487-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000827-01 | 41.1 | 96.4 | 2026-08-05 |
Calculated properties
- MW (g/mol)
- 370.3≤ 500
- cLogP
- 4.97≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.11
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.80≤ 5
- Solubility (µM)
- 1.6≥ 50 µM
- Clint (µL/min/mg)
- 69.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000827
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