AFN-004088
testedSeries B · 4-anilinoquinazolinesC17H15FN4O21 batch · 3 results
Structure
- Canonical SMILES
- CCOc1cc2c(Nc3ccc(C(N)=O)cc3)ncnc2cc1F
- Formula
- C17H15FN4O2
- InChIKey
- NGYILIHMCXLFRO-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CONH2
- R6
- OEt
- 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 | 6.30 | Approved · locked | CRV-2026-00436-014 |
| ASY-EGFR-WT-02 | EGFR WT | 7.70 | Approved · locked | CRV-2026-00472-014 |
| ASY-H1975-01 | H1975 cells | 5.35 | Rejected | CRV-2026-00541-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004088-01 | 6.8 | 99.1 | 2026-10-14 |
Calculated properties
- MW (g/mol)
- 326.3≤ 500
- cLogP
- 3.01≤ 4
- TPSA (Ų)
- 90.160–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.12
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.31≤ 5
- Solubility (µM)
- 27.2≥ 50 µM
- Clint (µL/min/mg)
- 15.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 8.9
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004088
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