AFN-003951
testedSeries B · 4-anilinoquinazolinesC24H30N4O51 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2cc1OCCOC
- Formula
- C24H30N4O5
- InChIKey
- LIMQXPSSJWVRFS-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- morpholin-4-yl
- R6
- OCH2CH2OMe
- 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 | 6.80 | Approved · locked | CRV-2026-00434-025 |
| ASY-EGFR-WT-02 | EGFR WT | 8.82 | Approved · locked | CRV-2026-00470-025 |
| ASY-H1975-01 | H1975 cells | 5.57 | Rejected | CRV-2026-00539-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003951-01 | 32.2 | 98.1 | 2026-07-02 |
Calculated properties
- MW (g/mol)
- 454.5≤ 500
- cLogP
- 3.26≤ 4
- TPSA (Ų)
- 87.260–110 Ų
- HBD
- 1
- HBA
- 9
- Rotatable bonds
- 11
- Aromatic rings
- 3
- Heavy atoms
- 33
- Fsp³
- 0.42
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.31≤ 5
- Solubility (µM)
- 17.8≥ 50 µM
- Clint (µL/min/mg)
- 15.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003951
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