AFN-003842
testedSeries B · 4-anilinoquinazolinesC16H11ClN4O1 batch · 3 results
Structure
- Canonical SMILES
- COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1Cl
- Formula
- C16H11ClN4O
- InChIKey
- FJFWPDTTYGCHJV-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CN
- R6
- OMe
- R7
- Cl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.41 | Approved · locked | CRV-2026-00434-010 |
| ASY-EGFR-WT-02 | EGFR WT | 8.06 | Approved · locked | CRV-2026-00470-010 |
| ASY-H1975-01 | H1975 cells | 6.40 | Approved · locked | CRV-2026-00537-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003842-01 | 40.5 | 98.2 | 2026-10-15 |
Calculated properties
- MW (g/mol)
- 310.7≤ 500
- cLogP
- 3.91≤ 4
- TPSA (Ų)
- 70.860–110 Ų
- HBD
- 1
- HBA
- 5
- Rotatable bonds
- 3
- Aromatic rings
- 3
- Heavy atoms
- 22
- Fsp³
- 0.06
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.80≤ 5
- Solubility (µM)
- 9.4≥ 50 µM
- Clint (µL/min/mg)
- 27.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 16.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003842
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