AFN-002748
testedSeries A · 2-anilino-4-arylpyrimidinesC18H15BrN4O21 batch · 3 results
Structure
- Canonical SMILES
- COc1ccccc1-c1nc(Nc2ccc(C(N)=O)cc2)ncc1Br
- Formula
- C18H15BrN4O2
- InChIKey
- NXRMRDWISYEJQS-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CONH2
- R2
- Br
- Ar
- 2-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 | 6.67 | Approved · locked | CRV-2026-00424-013 |
| ASY-EGFR-WT-02 | EGFR WT | 5.76 | Approved · locked | CRV-2026-00460-013 |
| ASY-H1975-01 | H1975 cells | 5.71 | Approved · locked | CRV-2026-00517-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002748-01 | 6.4 | 97.2 | 2026-07-19 |
Calculated properties
- MW (g/mol)
- 399.3≤ 500
- cLogP
- 3.76≤ 4
- TPSA (Ų)
- 90.160–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 25
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.59≤ 5
- Solubility (µM)
- 7.5≥ 50 µM
- Clint (µL/min/mg)
- 30.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002748
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