AFN-001680
testedSeries A · 2-anilino-4-arylpyrimidinesC19H19N3O21 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc(Nc2ncc(OC)c(-c3ccccc3)n2)cc1
- Formula
- C19H19N3O2
- InChIKey
- SRXOZEVQRVGHQN-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- OEt
- R2
- OMe
- Ar
- Phenyl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.10 | Approved · locked | CRV-2026-00413-002 |
| ASY-EGFR-WT-02 | EGFR WT | 5.53 | Approved · locked | CRV-2026-00452-002 |
| ASY-H1975-01 | H1975 cells | 6.03 | Approved · locked | CRV-2026-00500-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-001680-01 | 23.4 | 97.3 | 2026-06-17 |
Calculated properties
- MW (g/mol)
- 321.4≤ 500
- cLogP
- 4.29≤ 4
- TPSA (Ų)
- 56.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 6
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.16
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.30≤ 5
- Solubility (µM)
- 5.3≥ 50 µM
- Clint (µL/min/mg)
- 26.1≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-001680
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.