AFN-003736
testedSeries B · 4-anilinoquinazolinesC16H14FN3O1 batch · 3 results
Structure
- Canonical SMILES
- CCOc1ccc(Nc2ncnc3cc(F)ccc23)cc1
- Formula
- C16H14FN3O
- InChIKey
- VANDRKBDMKCZAH-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OEt
- R6
- H
- R7
- F
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.42 | Approved · locked | CRV-2026-00432-028 |
| ASY-EGFR-WT-02 | EGFR WT | 7.42 | Approved · locked | CRV-2026-00468-028 |
| ASY-H1975-01 | H1975 cells | 5.35 | Approved · locked | CRV-2026-00535-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003736-01 | 39.2 | 96.0 | 2026-08-09 |
Calculated properties
- MW (g/mol)
- 283.3≤ 500
- cLogP
- 3.91≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 21
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.71≤ 5
- Solubility (µM)
- 9.1≥ 50 µM
- Clint (µL/min/mg)
- 26.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.7
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003736
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.