AFN-003666
testedSeries B · 4-anilinoquinazolinesC18H15ClF3N3O21 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2cc1Cl
- Formula
- C18H15ClF3N3O2
- InChIKey
- NISXWDULJZKCQD-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CF3
- R6
- OCH2CH2OMe
- R7
- Cl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.81 | Approved · locked | CRV-2026-00432-015 |
| ASY-EGFR-WT-02 | EGFR WT | 8.10 | Approved · locked | CRV-2026-00468-015 |
| ASY-H1975-01 | H1975 cells | 5.57 | Approved · locked | CRV-2026-00533-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003666-01 | 49.9 | 99.5 | 2026-09-21 |
Calculated properties
- MW (g/mol)
- 397.8≤ 500
- cLogP
- 5.07≤ 4
- TPSA (Ų)
- 56.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 6
- Aromatic rings
- 3
- Heavy atoms
- 27
- Fsp³
- 0.22
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.28≤ 5
- Solubility (µM)
- 1.3≥ 50 µM
- Clint (µL/min/mg)
- 56.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 19.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003666
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