AFN-003785
testedSeries B · 4-anilinoquinazolinesC21H21F3N4O31 batch · 3 results
Structure
- Canonical SMILES
- FC(F)(F)Oc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)ccc23)cc1
- Formula
- C21H21F3N4O3
- InChIKey
- SURSZUQAWLOTFO-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OCF3
- R6
- H
- R7
- O(CH2)2-morpholino
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.83 | Approved · locked | CRV-2026-00434-003 |
| ASY-EGFR-WT-02 | EGFR WT | 7.88 | Approved · locked | CRV-2026-00470-003 |
| ASY-H1975-01 | H1975 cells | 5.67 | Approved · locked | CRV-2026-00536-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003785-01 | 43.8 | 98.7 | 2026-06-02 |
Calculated properties
- MW (g/mol)
- 434.4≤ 500
- cLogP
- 3.98≤ 4
- TPSA (Ų)
- 68.760–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 31
- Fsp³
- 0.33
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.59≤ 5
- Solubility (µM)
- 7.2≥ 50 µM
- Clint (µL/min/mg)
- 41.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003785
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