AFN-003229
testedSeries A · 2-anilino-4-arylpyrimidinesC17H11BrN4O1 batch · 3 results
Structure
- Canonical SMILES
- N#Cc1cccc(-c2nc(Nc3ccc(O)cc3)ncc2Br)c1
- Formula
- C17H11BrN4O
- InChIKey
- OFYBLXUWBXEWBD-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OH
- R2
- Br
- Ar
- 3-CN-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 | 7.20 | Approved · locked | CRV-2026-00428-013 |
| ASY-EGFR-WT-02 | EGFR WT | 5.81 | Approved · locked | CRV-2026-00464-013 |
| ASY-H1975-01 | H1975 cells | 6.21 | Approved · locked | CRV-2026-00525-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003229-01 | 7.0 | 99.6 | 2026-08-21 |
Calculated properties
- MW (g/mol)
- 367.2≤ 500
- cLogP
- 4.23≤ 4
- TPSA (Ų)
- 81.860–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.53≤ 5
- Solubility (µM)
- 4.7≥ 50 µM
- Clint (µL/min/mg)
- 33.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 9.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003229
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.