AFN-003387
testedSeries B · 4-anilinoquinazolinesC21H23FN4O31 batch · 3 results
Structure
- Canonical SMILES
- Oc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCN1CCOCC1
- Formula
- C21H23FN4O3
- InChIKey
- ZBEJZIAKZUTRJN-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- F
- R6
- O(CH2)3-morpholino
- R7
- OH
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.09 | Rejected | CRV-2026-00430-005 |
| ASY-EGFR-WT-02 | EGFR WT | 7.95 | Approved · locked | CRV-2026-00466-005 |
| ASY-H1975-01 | H1975 cells | 5.24 | Approved · locked | CRV-2026-00528-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003387-01 | 38.2 | 98.5 | 2026-10-04 |
Calculated properties
- MW (g/mol)
- 398.4≤ 500
- cLogP
- 3.32≤ 4
- TPSA (Ų)
- 79.760–110 Ų
- HBD
- 2
- HBA
- 7
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.33
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.36≤ 5
- Solubility (µM)
- 20.5≥ 50 µM
- Clint (µL/min/mg)
- 22.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003387
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