AFN-001838
testedSeries A · 2-anilino-4-arylpyrimidinesC21H12F3N5O1 batch · 3 results
Structure
- Canonical SMILES
- N#Cc1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1-c1cnc2ccccc2c1
- Formula
- C21H12F3N5O
- InChIKey
- RRQNSRSHEQQGMB-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OCF3
- R2
- CN
- Ar
- Quinolin-3-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 | 7.96 | Approved · locked | CRV-2026-00413-021 |
| ASY-EGFR-WT-02 | EGFR WT | 5.90 | Approved · locked | CRV-2026-00452-021 |
| ASY-H1975-01 | H1975 cells | 7.19 | Rejected | CRV-2026-00502-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001838-01 | 24.6 | 96.6 | 2026-08-13 |
Calculated properties
- MW (g/mol)
- 407.4≤ 500
- cLogP
- 5.21≤ 4
- TPSA (Ų)
- 83.760–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 30
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.14≤ 5
- Solubility (µM)
- 2.7≥ 50 µM
- Clint (µL/min/mg)
- 58.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001838
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