AFN-004105
testedSeries B · 4-anilinoquinazolinesC28H36N6O51 batch · 3 results
Structure
- Canonical SMILES
- NC(=O)c1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
- Formula
- C28H36N6O5
- InChIKey
- OXEXRGAPLWJMLK-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CONH2
- R6
- O(CH2)3-morpholino
- 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 | 6.50 | Approved · locked | CRV-2026-00436-019 |
| ASY-EGFR-WT-02 | EGFR WT | 8.34 | Approved · locked | CRV-2026-00472-019 |
| ASY-H1975-01 | H1975 cells | 5.85 | Approved · locked | CRV-2026-00542-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004105-01 | 8.0 | 97.8 | 2026-06-01 |
Calculated properties
- MW (g/mol)
- 536.6≤ 500
- cLogP
- 2.28≤ 4
- TPSA (Ų)
- 124.360–110 Ų
- HBD
- 2
- HBA
- 10
- Rotatable bonds
- 12
- Aromatic rings
- 3
- Heavy atoms
- 39
- Fsp³
- 0.46
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 3.81≤ 5
- Solubility (µM)
- 40.2≥ 50 µM
- Clint (µL/min/mg)
- 9.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 3.8
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004105
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