AFN-004044
testedSeries B · 4-anilinoquinazolinesC18H19N3O4S1 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1ccc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2c1
- Formula
- C18H19N3O4S
- InChIKey
- RTNMSSWPNGHDFT-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- SO2Me
- R6
- OCH2CH2OMe
- 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 | 6.49 | Approved · locked | CRV-2026-00436-010 |
| ASY-EGFR-WT-02 | EGFR WT | 7.66 | Approved · locked | CRV-2026-00472-010 |
| ASY-H1975-01 | H1975 cells | 5.35 | Approved · locked | CRV-2026-00541-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004044-01 | 21.8 | 96.2 | 2026-07-03 |
Calculated properties
- MW (g/mol)
- 373.4≤ 500
- cLogP
- 2.80≤ 4
- TPSA (Ų)
- 90.460–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.22
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.26≤ 5
- Solubility (µM)
- 38.4≥ 50 µM
- Clint (µL/min/mg)
- 20.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004044
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