AFN-000778
testedSeries A · 2-anilino-4-arylpyrimidinesC21H18N41 batch · 3 results
Structure
- Canonical SMILES
- Cc1ccc(Nc2ncc(C)c(-c3cnc4ccccc4c3)n2)cc1
- Formula
- C21H18N4
- InChIKey
- JJTNWSKNNICFJA-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Me
- R2
- Me
- 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 | 7.94 | Approved · locked | CRV-2026-00405-025 |
| ASY-EGFR-WT-02 | EGFR WT | 5.89 | Approved · locked | CRV-2026-00444-025 |
| ASY-H1975-01 | H1975 cells | 7.25 | Approved · locked | CRV-2026-00487-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000778-01 | 9.3 | 97.9 | 2026-09-13 |
Calculated properties
- MW (g/mol)
- 326.4≤ 500
- cLogP
- 5.05≤ 4
- TPSA (Ų)
- 50.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 25
- Fsp³
- 0.10
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.26≤ 5
- Solubility (µM)
- 3.4≥ 50 µM
- Clint (µL/min/mg)
- 46.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000778
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