AFN-004167
testedSeries B · 4-anilinoquinazolinesC20H21N3O21 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1ccc2c(Nc3ccc(C4CC4)cc3)ncnc2c1
- Formula
- C20H21N3O2
- InChIKey
- WPKMUONUDDDFEY-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- cyclopropyl
- R6
- H
- 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 | 6.48 | Approved · locked | CRV-2026-00436-026 |
| ASY-EGFR-WT-02 | EGFR WT | 8.03 | Approved · locked | CRV-2026-00472-026 |
| ASY-H1975-01 | H1975 cells | 5.48 | Approved · locked | CRV-2026-00543-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004167-01 | 27.9 | 95.4 | 2026-09-20 |
Calculated properties
- MW (g/mol)
- 335.4≤ 500
- cLogP
- 4.28≤ 4
- TPSA (Ų)
- 56.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 25
- Fsp³
- 0.30
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.06≤ 5
- Solubility (µM)
- 3.3≥ 50 µM
- Clint (µL/min/mg)
- 31.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004167
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