AFN-003491
testedSeries B · 4-anilinoquinazolinesC17H13BrN4O21 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1O
- Formula
- C17H13BrN4O2
- InChIKey
- DSTFMCRIAINCLR-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Br
- R6
- acrylamido
- 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 | 7.45 | Approved · locked | CRV-2026-00430-023 |
| ASY-EGFR-WT-02 | EGFR WT | 7.95 | Rejected | CRV-2026-00466-023 |
| ASY-H1975-01 | H1975 cells | 6.58 | Rejected | CRV-2026-00530-007 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003491-01 | 38.8 | 96.7 | 2026-07-08 |
Calculated properties
- MW (g/mol)
- 385.2≤ 500
- cLogP
- 3.97≤ 4
- TPSA (Ų)
- 87.160–110 Ų
- HBD
- 3
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.60≤ 5
- Solubility (µM)
- 6.2≥ 50 µM
- Clint (µL/min/mg)
- 39.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 6.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003491
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.