AFN-003465
testedSeries B · 4-anilinoquinazolinesC22H25BrN4O31 batch · 3 results
Structure
- Canonical SMILES
- CCOc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OCCN1CCOCC1
- Formula
- C22H25BrN4O3
- InChIKey
- SKBMKLGMOZBHTG-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Br
- R6
- OEt
- R7
- O(CH2)2-morpholino
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.59 | Approved · locked | CRV-2026-00430-016 |
| ASY-EGFR-WT-02 | EGFR WT | 8.69 | Approved · locked | CRV-2026-00466-016 |
| ASY-H1975-01 | H1975 cells | 5.93 | Rejected | CRV-2026-00529-008 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003465-01 | 39.2 | 96.0 | 2026-06-11 |
Calculated properties
- MW (g/mol)
- 473.4≤ 500
- cLogP
- 4.25≤ 4
- TPSA (Ų)
- 68.760–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 8
- Aromatic rings
- 3
- Heavy atoms
- 30
- Fsp³
- 0.36
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.14≤ 5
- Solubility (µM)
- 6.0≥ 50 µM
- Clint (µL/min/mg)
- 27.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003465
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