AFN-001794
testedSeries A · 2-anilino-4-arylpyrimidinesC15H11BrF3N5O1 batch · 3 results
Structure
- Canonical SMILES
- Cn1cc(-c2nc(Nc3ccc(OC(F)(F)F)cc3)ncc2Br)cn1
- Formula
- C15H11BrF3N5O
- InChIKey
- ZJRVGKCUBBMKQV-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OCF3
- R2
- Br
- Ar
- 1-Me-pyrazol-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 | 7.63 | Approved · locked | CRV-2026-00413-015 |
| ASY-EGFR-WT-02 | EGFR WT | 5.82 | Approved · locked | CRV-2026-00452-015 |
| ASY-H1975-01 | H1975 cells | 6.86 | Approved · locked | CRV-2026-00501-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001794-01 | 41.7 | 98.2 | 2026-10-06 |
Calculated properties
- MW (g/mol)
- 414.2≤ 500
- cLogP
- 4.28≤ 4
- TPSA (Ų)
- 64.960–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 25
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.32≤ 5
- Solubility (µM)
- 3.2≥ 50 µM
- Clint (µL/min/mg)
- 41.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001794
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