AFN-003972
testedSeries B · 4-anilinoquinazolinesC19H21N51 batch · 3 results
Structure
- Canonical SMILES
- CN1CCN(c2ccc(Nc3ncnc4ccccc34)cc2)CC1
- Formula
- C19H21N5
- InChIKey
- MPSJTVCNCULYBC-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- 4-Me-piperazin-1-yl
- R6
- H
- R7
- H
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.31 | Approved · locked | CRV-2026-00434-029 |
| ASY-EGFR-WT-02 | EGFR WT | 7.52 | Approved · locked | CRV-2026-00470-029 |
| ASY-H1975-01 | H1975 cells | 5.00 | Approved · locked | CRV-2026-00539-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003972-01 | 6.9 | 95.5 | 2026-08-11 |
Calculated properties
- MW (g/mol)
- 319.4≤ 500
- cLogP
- 3.13≤ 4
- TPSA (Ų)
- 44.360–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.26
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.44≤ 5
- Solubility (µM)
- 24.4≥ 50 µM
- Clint (µL/min/mg)
- 22.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 21.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003972
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.