AFN-003744
testedSeries B · 4-anilinoquinazolinesC17H16FN3O21 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc(Nc2ncnc3cc(F)c(OC)cc23)cc1
- Formula
- C17H16FN3O2
- InChIKey
- JQUDGKASZHLURD-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OEt
- R6
- OMe
- R7
- F
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.84 | Approved · locked | CRV-2026-00432-030 |
| ASY-EGFR-WT-02 | EGFR WT | 8.17 | Rejected | CRV-2026-00468-030 |
| ASY-H1975-01 | H1975 cells | 5.72 | Approved · locked | CRV-2026-00535-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003744-01 | 33.9 | 95.3 | 2026-06-25 |
Calculated properties
- MW (g/mol)
- 313.3≤ 500
- cLogP
- 3.92≤ 4
- TPSA (Ų)
- 56.360–110 Ų
- HBD
- 1
- HBA
- 5
- 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
- 5.12≤ 5
- Solubility (µM)
- 5.1≥ 50 µM
- Clint (µL/min/mg)
- 25.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003744
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.