AFN-003468
testedSeries B · 4-anilinoquinazolinesC17H16BrN3O21 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
- Formula
- C17H16BrN3O2
- InChIKey
- SQDWTKVASUOFOB-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Br
- R6
- OCH2CH2OMe
- R7
- H
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.78 | Approved · locked | CRV-2026-00430-019 |
| ASY-EGFR-WT-02 | EGFR WT | 8.24 | Approved · locked | CRV-2026-00466-019 |
| ASY-H1975-01 | H1975 cells | 6.01 | Rejected | CRV-2026-00530-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003468-01 | 23.0 | 97.2 | 2026-10-16 |
Calculated properties
- MW (g/mol)
- 374.2≤ 500
- cLogP
- 4.16≤ 4
- TPSA (Ų)
- 56.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 6
- 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
- 5.35≤ 5
- Solubility (µM)
- 6.7≥ 50 µM
- Clint (µL/min/mg)
- 38.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003468
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.