AFN-003990
testedSeries B · 4-anilinoquinazolinesC23H29N5O21 batch · 3 results
Structure
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2cc1OCC
- Formula
- C23H29N5O2
- InChIKey
- JTNGGBASZVDKEX-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- 4-Me-piperazin-1-yl
- R6
- OEt
- 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 | 6.83 | Approved · locked | CRV-2026-00436-001 |
| ASY-EGFR-WT-02 | EGFR WT | 8.58 | Approved · locked | CRV-2026-00472-001 |
| ASY-H1975-01 | H1975 cells | 5.77 | Approved · locked | CRV-2026-00540-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003990-01 | 15.7 | 95.7 | 2026-07-08 |
Calculated properties
- MW (g/mol)
- 407.5≤ 500
- cLogP
- 3.92≤ 4
- TPSA (Ų)
- 62.860–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 30
- Fsp³
- 0.39
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.52≤ 5
- Solubility (µM)
- 9.7≥ 50 µM
- Clint (µL/min/mg)
- 22.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.6
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003990
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