AFN-003416
testedSeries B · 4-anilinoquinazolinesC16H13ClFN3O1 batch · 3 results
Structure
- Canonical SMILES
- CCOc1cc2c(Nc3ccc(Cl)cc3)ncnc2cc1F
- Formula
- C16H13ClFN3O
- InChIKey
- HGKVAEVNIKHMRP-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Cl
- 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 | 6.62 | Approved · locked | CRV-2026-00430-009 |
| ASY-EGFR-WT-02 | EGFR WT | 8.02 | Approved · locked | CRV-2026-00466-009 |
| ASY-H1975-01 | H1975 cells | 5.48 | Approved · locked | CRV-2026-00529-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003416-01 | 24.5 | 97.5 | 2026-10-21 |
Calculated properties
- MW (g/mol)
- 317.8≤ 500
- cLogP
- 4.56≤ 4
- TPSA (Ų)
- 47.060–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 22
- Fsp³
- 0.13
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.93≤ 5
- Solubility (µM)
- 2.8≥ 50 µM
- Clint (µL/min/mg)
- 42.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 17.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003416
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