AFN-003583
testedSeries B · 4-anilinoquinazolinesC22H24N4O31 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(CC)cc3)ncnc2cc1OCCOC
- Formula
- C22H24N4O3
- InChIKey
- DJSHOPWSGSQXLM-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Et
- R6
- acrylamido
- 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 | 7.48 | Approved · locked | CRV-2026-00432-007 |
| ASY-EGFR-WT-02 | EGFR WT | 8.45 | Rejected | CRV-2026-00468-007 |
| ASY-H1975-01 | H1975 cells | 6.81 | Approved · locked | CRV-2026-00532-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003583-01 | 5.3 | 96.7 | 2026-07-09 |
Calculated properties
- MW (g/mol)
- 392.5≤ 500
- cLogP
- 4.09≤ 4
- TPSA (Ų)
- 85.460–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 9
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.23
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.49≤ 5
- Solubility (µM)
- 7.6≥ 50 µM
- Clint (µL/min/mg)
- 28.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003583
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