AFN-003820
testedSeries B · 4-anilinoquinazolinesC18H13F3N4O21 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2c1
- Formula
- C18H13F3N4O2
- InChIKey
- BVKKHRKJRDUHMC-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OCF3
- R6
- acrylamido
- 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 | 7.77 | Approved · locked | CRV-2026-00434-007 |
| ASY-EGFR-WT-02 | EGFR WT | 7.85 | Approved · locked | CRV-2026-00470-007 |
| ASY-H1975-01 | H1975 cells | 7.09 | Rejected | CRV-2026-00536-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003820-01 | 5.8 | 97.4 | 2026-09-14 |
Calculated properties
- MW (g/mol)
- 374.3≤ 500
- cLogP
- 4.40≤ 4
- TPSA (Ų)
- 76.160–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 27
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.79≤ 5
- Solubility (µM)
- 5.9≥ 50 µM
- Clint (µL/min/mg)
- 48.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003820
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