AFN-000453
testedSeries A · 2-anilino-4-arylpyrimidinesC15H12ClN3O1 batch · 3 results
Structure
- Canonical SMILES
- Cc1cnc(Nc2ccc(Cl)cc2)nc1-c1ccoc1
- Formula
- C15H12ClN3O
- InChIKey
- VAVYMXGGIWYZMF-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Cl
- R2
- Me
- Ar
- Furan-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 | 7.66 | Approved · locked | CRV-2026-00403-011 |
| ASY-EGFR-WT-02 | EGFR WT | 5.93 | Approved · locked | CRV-2026-00442-011 |
| ASY-H1975-01 | H1975 cells | 6.96 | Approved · locked | CRV-2026-00481-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000453-01 | 23.0 | 95.2 | 2026-09-06 |
Calculated properties
- MW (g/mol)
- 285.7≤ 500
- cLogP
- 4.44≤ 4
- TPSA (Ų)
- 51.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 20
- Fsp³
- 0.07
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.34≤ 5
- Solubility (µM)
- 3.9≥ 50 µM
- Clint (µL/min/mg)
- 30.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000453
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