AFN-004036
testedSeries B · 4-anilinoquinazolinesC17H17N3O3S1 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2c1
- Formula
- C17H17N3O3S
- InChIKey
- ZHFMWKRNEJVVQY-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- SO2Me
- R6
- OEt
- R7
- H
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.48 | Approved · locked | CRV-2026-00436-009 |
| ASY-EGFR-WT-02 | EGFR WT | 7.86 | Approved · locked | CRV-2026-00472-009 |
| ASY-H1975-01 | H1975 cells | 5.73 | Approved · locked | CRV-2026-00541-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004036-01 | 49.6 | 99.0 | 2026-09-03 |
Calculated properties
- MW (g/mol)
- 343.4≤ 500
- cLogP
- 3.18≤ 4
- TPSA (Ų)
- 81.260–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.18
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.67≤ 5
- Solubility (µM)
- 16.6≥ 50 µM
- Clint (µL/min/mg)
- 16.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004036
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