AFN-002316
testedSeries A · 2-anilino-4-arylpyrimidinesC25H21N5O1 batch · 3 results
Structure
- Canonical SMILES
- N#Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc2ccccc2c1
- Formula
- C25H21N5O
- InChIKey
- RKJGNTYTIRYFBR-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- CN
- 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 | 7.27 | Approved · locked | CRV-2026-00417-023 |
| ASY-EGFR-WT-02 | EGFR WT | 6.25 | Rejected | CRV-2026-00456-023 |
| ASY-H1975-01 | H1975 cells | 6.53 | Approved · locked | CRV-2026-00510-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002316-01 | 25.4 | 96.0 | 2026-07-14 |
Calculated properties
- MW (g/mol)
- 407.5≤ 500
- cLogP
- 4.75≤ 4
- TPSA (Ų)
- 74.160–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 31
- Fsp³
- 0.16
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.36≤ 5
- Solubility (µM)
- 3.7≥ 50 µM
- Clint (µL/min/mg)
- 31.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002316
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.