AFN-004001
testedSeries B · 4-anilinoquinazolinesC28H38N6O41 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1OCCN1CCOCC1
- Formula
- C28H38N6O4
- InChIKey
- ZEWGIGVSMJVADU-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- 4-Me-piperazin-1-yl
- R6
- OCH2CH2OMe
- R7
- O(CH2)2-morpholino
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.13 | Approved · locked | CRV-2026-00436-002 |
| ASY-EGFR-WT-02 | EGFR WT | 8.91 | Approved · locked | CRV-2026-00472-002 |
| ASY-H1975-01 | H1975 cells | 6.31 | Approved · locked | CRV-2026-00540-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004001-01 | 21.6 | 96.6 | 2026-09-05 |
Calculated properties
- MW (g/mol)
- 522.6≤ 500
- cLogP
- 2.86≤ 4
- TPSA (Ų)
- 84.560–110 Ų
- HBD
- 1
- HBA
- 10
- Rotatable bonds
- 11
- Aromatic rings
- 3
- Heavy atoms
- 38
- Fsp³
- 0.50
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.03≤ 5
- Solubility (µM)
- 12.2≥ 50 µM
- Clint (µL/min/mg)
- 23.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004001
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