AFN-003788
testedSeries B · 4-anilinoquinazolinesC16H12F3N3O21 batch · 3 results
Structure
- Canonical SMILES
- COc1ccc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2c1
- Formula
- C16H12F3N3O2
- InChIKey
- PCSMOBAYHSQRLX-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OCF3
- R6
- OMe
- 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 | 6.68 | Approved · locked | CRV-2026-00434-005 |
| ASY-EGFR-WT-02 | EGFR WT | 7.94 | Approved · locked | CRV-2026-00470-005 |
| ASY-H1975-01 | H1975 cells | 5.91 | Approved · locked | CRV-2026-00536-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003788-01 | 31.4 | 95.2 | 2026-07-16 |
Calculated properties
- MW (g/mol)
- 335.3≤ 500
- cLogP
- 4.28≤ 4
- TPSA (Ų)
- 56.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.18≤ 5
- Solubility (µM)
- 4.1≥ 50 µM
- Clint (µL/min/mg)
- 36.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003788
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