AFN-003118
testedSeries A · 2-anilino-4-arylpyrimidinesC23H17N51 batch · 3 results
Structure
- Canonical SMILES
- N#Cc1cnc(Nc2ccc(C3CC3)cc2)nc1-c1cnc2ccccc2c1
- Formula
- C23H17N5
- InChIKey
- KJTZUFSMFMUZNZ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- cyclopropyl
- R2
- CN
- Ar
- Quinolin-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 | 7.70 | Rejected | CRV-2026-00426-029 |
| ASY-EGFR-WT-02 | EGFR WT | 5.51 | Approved · locked | CRV-2026-00462-029 |
| ASY-H1975-01 | H1975 cells | 6.69 | Rejected | CRV-2026-00523-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003118-01 | 31.9 | 97.2 | 2026-09-07 |
Calculated properties
- MW (g/mol)
- 363.4≤ 500
- cLogP
- 5.18≤ 4
- TPSA (Ų)
- 74.560–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 4
- Heavy atoms
- 28
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.25≤ 5
- Solubility (µM)
- 1.9≥ 50 µM
- Clint (µL/min/mg)
- 39.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003118
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