AFN-003791
testedSeries B · 4-anilinoquinazolinesC19H18F3N3O41 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2cc1OC
- Formula
- C19H18F3N3O4
- InChIKey
- TVLXIEDFEMNIBM-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OCF3
- R6
- OMe
- R7
- OCH2CH2OMe
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.11 | Approved · locked | CRV-2026-00434-006 |
| ASY-EGFR-WT-02 | EGFR WT | 8.65 | Approved · locked | CRV-2026-00470-006 |
| ASY-H1975-01 | H1975 cells | 5.83 | Approved · locked | CRV-2026-00536-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003791-01 | 45.6 | 97.2 | 2026-09-28 |
Calculated properties
- MW (g/mol)
- 409.4≤ 500
- cLogP
- 4.31≤ 4
- TPSA (Ų)
- 74.760–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 8
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.26
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.66≤ 5
- Solubility (µM)
- 6.6≥ 50 µM
- Clint (µL/min/mg)
- 43.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003791
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