AFN-003438
testedSeries B · 4-anilinoquinazolinesC19H17ClN4O21 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3)ncnc2cc1OCC
- Formula
- C19H17ClN4O2
- InChIKey
- LDPFTKHVTRTQKC-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Cl
- 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 | 7.76 | Rejected | CRV-2026-00430-015 |
| ASY-EGFR-WT-02 | EGFR WT | 8.44 | Approved · locked | CRV-2026-00466-015 |
| ASY-H1975-01 | H1975 cells | 6.79 | Approved · locked | CRV-2026-00529-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003438-01 | 32.7 | 96.6 | 2026-10-21 |
Calculated properties
- MW (g/mol)
- 368.8≤ 500
- cLogP
- 4.55≤ 4
- TPSA (Ų)
- 76.160–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 6
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.10
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.93≤ 5
- Solubility (µM)
- 3.4≥ 50 µM
- Clint (µL/min/mg)
- 32.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003438
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