AFN-003535
testedSeries B · 4-anilinoquinazolinesC21H22N4O31 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(C)cc3)ncnc2cc1OCCOC
- Formula
- C21H22N4O3
- InChIKey
- JQQQRBFFEFUXFY-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Me
- R6
- acrylamido
- 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 | 7.54 | Approved · locked | CRV-2026-00432-001 |
| ASY-EGFR-WT-02 | EGFR WT | 8.23 | Approved · locked | CRV-2026-00468-001 |
| ASY-H1975-01 | H1975 cells | 6.79 | Approved · locked | CRV-2026-00532-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003535-01 | 29.6 | 97.0 | 2026-06-07 |
Calculated properties
- MW (g/mol)
- 378.4≤ 500
- cLogP
- 3.83≤ 4
- TPSA (Ų)
- 85.460–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 8
- Aromatic rings
- 3
- Heavy atoms
- 28
- Fsp³
- 0.19
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.84≤ 5
- Solubility (µM)
- 9.7≥ 50 µM
- Clint (µL/min/mg)
- 22.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003535
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