AFN-000582
testedSeries A · 2-anilino-4-arylpyrimidinesC15H11BrN41 batch · 3 results
Structure
- Canonical SMILES
- Brc1ccc(Nc2nccc(-c3ccncc3)n2)cc1
- Formula
- C15H11BrN4
- InChIKey
- PUSHHQHWYZBLPT-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Br
- R2
- H
- Ar
- Pyridin-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 | 7.09 | Approved · locked | CRV-2026-00405-005 |
| ASY-EGFR-WT-02 | EGFR WT | 5.61 | Approved · locked | CRV-2026-00444-005 |
| ASY-H1975-01 | H1975 cells | 6.25 | Approved · locked | CRV-2026-00484-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000582-01 | 15.5 | 95.9 | 2026-08-08 |
Calculated properties
- MW (g/mol)
- 327.2≤ 500
- cLogP
- 4.04≤ 4
- TPSA (Ų)
- 50.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 20
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.72≤ 5
- Solubility (µM)
- 9.7≥ 50 µM
- Clint (µL/min/mg)
- 38.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 19.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000582
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.