AFN-002795
testedSeries A · 2-anilino-4-arylpyrimidinesC21H16N6O1 batch · 3 results
Structure
- Canonical SMILES
- Cn1cc(-c2nc(Nc3ccc(C(N)=O)cc3)ncc2C#N)c2ccccc21
- Formula
- C21H16N6O
- InChIKey
- MISRPTQZKGAOGL-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- CONH2
- R2
- CN
- Ar
- 1-Me-indol-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 | 7.27 | Approved · locked | CRV-2026-00424-020 |
| ASY-EGFR-WT-02 | EGFR WT | 5.86 | Approved · locked | CRV-2026-00460-020 |
| ASY-H1975-01 | H1975 cells | 6.26 | Approved · locked | CRV-2026-00518-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002795-01 | 16.3 | 95.7 | 2026-07-12 |
Calculated properties
- MW (g/mol)
- 368.4≤ 500
- cLogP
- 3.35≤ 4
- TPSA (Ų)
- 109.660–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 28
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.42≤ 5
- Solubility (µM)
- 13.5≥ 50 µM
- Clint (µL/min/mg)
- 16.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 3.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002795
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