AFN-000454
testedSeries A · 2-anilino-4-arylpyrimidinesC15H14ClN51 batch · 3 results
Structure
- Canonical SMILES
- Cc1cnc(Nc2ccc(Cl)cc2)nc1-c1cnn(C)c1
- Formula
- C15H14ClN5
- InChIKey
- CTFVHHMHTUWLGA-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- Me
- 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 | 8.12 | Approved · locked | CRV-2026-00403-012 |
| ASY-EGFR-WT-02 | EGFR WT | 5.95 | Approved · locked | CRV-2026-00442-012 |
| ASY-H1975-01 | H1975 cells | 7.49 | Approved · locked | CRV-2026-00481-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000454-01 | 37.7 | 99.7 | 2026-09-11 |
Calculated properties
- MW (g/mol)
- 299.8≤ 500
- cLogP
- 3.58≤ 4
- TPSA (Ų)
- 55.660–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 21
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.44≤ 5
- Solubility (µM)
- 10.6≥ 50 µM
- Clint (µL/min/mg)
- 18.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 19.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000454
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