AFN-001456
testedSeries A · 2-anilino-4-arylpyrimidinesC21H16ClN3O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(Nc2ncc(Cl)c(-c3ccc4ccccc4c3)n2)cc1
- Formula
- C21H16ClN3O
- InChIKey
- WVXFYEVNIRBOJH-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OMe
- R2
- Cl
- Ar
- Naphthalen-2-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 | 7.47 | Approved · locked | CRV-2026-00411-004 |
| ASY-EGFR-WT-02 | EGFR WT | 5.90 | Approved · locked | CRV-2026-00450-004 |
| ASY-H1975-01 | H1975 cells | 6.47 | Approved · locked | CRV-2026-00496-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001456-01 | 11.1 | 98.7 | 2026-09-16 |
Calculated properties
- MW (g/mol)
- 361.8≤ 500
- cLogP
- 5.70≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 26
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.62≤ 5
- Solubility (µM)
- 1.5≥ 50 µM
- Clint (µL/min/mg)
- 87.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001456
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