AFN-003475
testedSeries B · 4-anilinoquinazolinesC17H16BrN3O31 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1O
- Formula
- C17H16BrN3O3
- InChIKey
- YOROBYMSHJLKBU-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Br
- R6
- OCH2CH2OMe
- R7
- OH
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.28 | Approved · locked | CRV-2026-00430-021 |
| ASY-EGFR-WT-02 | EGFR WT | 8.33 | Approved · locked | CRV-2026-00466-021 |
| ASY-H1975-01 | H1975 cells | 5.53 | Approved · locked | CRV-2026-00530-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003475-01 | 48.5 | 97.5 | 2026-09-21 |
Calculated properties
- MW (g/mol)
- 390.2≤ 500
- cLogP
- 3.87≤ 4
- TPSA (Ų)
- 76.560–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 6
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.18
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.85≤ 5
- Solubility (µM)
- 10.8≥ 50 µM
- Clint (µL/min/mg)
- 22.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 12.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003475
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