AFN-002756
testedSeries A · 2-anilino-4-arylpyrimidinesC21H15BrN4O1 batch · 3 results
Structure
- Canonical SMILES
- NC(=O)c1ccc(Nc2ncc(Br)c(-c3ccc4ccccc4c3)n2)cc1
- Formula
- C21H15BrN4O
- InChIKey
- ZFDMKHQNAOLEAD-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CONH2
- R2
- Br
- Ar
- Naphthalen-2-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 | 6.73 | Approved · locked | CRV-2026-00424-014 |
| ASY-EGFR-WT-02 | EGFR WT | 6.02 | Approved · locked | CRV-2026-00460-014 |
| ASY-H1975-01 | H1975 cells | 5.98 | Approved · locked | CRV-2026-00517-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002756-01 | 23.2 | 95.0 | 2026-07-27 |
Calculated properties
- MW (g/mol)
- 419.3≤ 500
- cLogP
- 4.90≤ 4
- TPSA (Ų)
- 80.960–110 Ų
- HBD
- 2
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 27
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.10≤ 5
- Solubility (µM)
- 2.5≥ 50 µM
- Clint (µL/min/mg)
- 55.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002756
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.