AFN-003599
testedSeries B · 4-anilinoquinazolinesC21H25N3O31 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2ncnc(Nc3ccc(C(C)C)cc3)c2cc1OC
- Formula
- C21H25N3O3
- InChIKey
- JBLWGLBOAIKTAG-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- iPr
- R6
- OMe
- R7
- OCH2CH2OMe
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.47 | Approved · locked | CRV-2026-00432-009 |
| ASY-EGFR-WT-02 | EGFR WT | 8.24 | Approved · locked | CRV-2026-00468-009 |
| ASY-H1975-01 | H1975 cells | 5.69 | Approved · locked | CRV-2026-00533-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003599-01 | 17.5 | 95.4 | 2026-08-15 |
Calculated properties
- MW (g/mol)
- 367.4≤ 500
- cLogP
- 4.53≤ 4
- TPSA (Ų)
- 65.560–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 8
- Aromatic rings
- 3
- Heavy atoms
- 27
- Fsp³
- 0.33
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.22≤ 5
- Solubility (µM)
- 4.4≥ 50 µM
- Clint (µL/min/mg)
- 47.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003599
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