AFN-003966
testedSeries B · 4-anilinoquinazolinesC23H25N5O31 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(N4CCOCC4)cc3)ncnc2cc1OCC
- Formula
- C23H25N5O3
- InChIKey
- UWZKKNDTKQRZTP-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- morpholin-4-yl
- R6
- acrylamido
- R7
- OEt
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.81 | Approved · locked | CRV-2026-00434-028 |
| ASY-EGFR-WT-02 | EGFR WT | 8.46 | Approved · locked | CRV-2026-00470-028 |
| ASY-H1975-01 | H1975 cells | 7.14 | Approved · locked | CRV-2026-00539-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003966-01 | 43.3 | 98.6 | 2026-08-16 |
Calculated properties
- MW (g/mol)
- 419.5≤ 500
- cLogP
- 3.73≤ 4
- TPSA (Ų)
- 88.660–110 Ų
- HBD
- 2
- HBA
- 7
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 31
- Fsp³
- 0.26
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)
- 15.0≥ 50 µM
- Clint (µL/min/mg)
- 25.5≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 8.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003966
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