AFN-003747
testedSeries B · 4-anilinoquinazolinesC17H17N3O31 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc(Nc2ncnc3cc(O)c(OC)cc23)cc1
- Formula
- C17H17N3O3
- InChIKey
- MRUPMCDZAITIOC-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OEt
- R6
- OMe
- R7
- OH
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.79 | Approved · locked | CRV-2026-00432-031 |
| ASY-EGFR-WT-02 | EGFR WT | 7.67 | Approved · locked | CRV-2026-00468-031 |
| ASY-H1975-01 | H1975 cells | 5.59 | Approved · locked | CRV-2026-00535-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003747-01 | 31.7 | 98.2 | 2026-10-21 |
Calculated properties
- MW (g/mol)
- 311.3≤ 500
- cLogP
- 3.49≤ 4
- TPSA (Ų)
- 76.560–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 23
- Fsp³
- 0.18
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.44≤ 5
- Solubility (µM)
- 18.1≥ 50 µM
- Clint (µL/min/mg)
- 28.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003747
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