AFN-003931
testedSeries B · 4-anilinoquinazolinesC18H18N4O21 batch · 3 results
Structure
- Canonical SMILES
- Oc1ccc2c(Nc3ccc(N4CCOCC4)cc3)ncnc2c1
- Formula
- C18H18N4O2
- InChIKey
- QYMFEZNUMSKQPX-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- morpholin-4-yl
- R6
- H
- 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 | 6.30 | Approved · locked | CRV-2026-00434-022 |
| ASY-EGFR-WT-02 | EGFR WT | 7.68 | Approved · locked | CRV-2026-00470-022 |
| ASY-H1975-01 | H1975 cells | 5.53 | Approved · locked | CRV-2026-00538-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003931-01 | 46.1 | 95.6 | 2026-06-26 |
Calculated properties
- MW (g/mol)
- 322.4≤ 500
- cLogP
- 2.92≤ 4
- TPSA (Ų)
- 70.560–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.22
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.47≤ 5
- Solubility (µM)
- 37.4≥ 50 µM
- Clint (µL/min/mg)
- 19.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003931
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