AFN-000239
testedSeries A · 2-anilino-4-arylpyrimidinesC17H13N5O1 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc(-c2nc(Nc3ccccc3)ncc2C#N)cn1
- Formula
- C17H13N5O
- InChIKey
- CVBXDSWDKWJUTM-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- H
- R2
- CN
- Ar
- 6-MeO-pyridin-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 | 7.04 | Rejected | CRV-2026-00401-023 |
| ASY-EGFR-WT-02 | EGFR WT | > 4.95 | Approved · locked | CRV-2026-00440-023 |
| ASY-H1975-01 | H1975 cells | 5.75 | Approved · locked | CRV-2026-00478-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000239-01 | 31.0 | 99.8 | 2026-09-23 |
Calculated properties
- MW (g/mol)
- 303.3≤ 500
- cLogP
- 3.16≤ 4
- TPSA (Ų)
- 83.760–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.18≤ 5
- Solubility (µM)
- 16.4≥ 50 µM
- Clint (µL/min/mg)
- 21.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000239
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