AFN-004099
testedSeries B · 4-anilinoquinazolinesC18H18N4O41 batch · 3 results
Structure
- Canonical SMILES
- COCCOc1cc2c(Nc3ccc(C(N)=O)cc3)ncnc2cc1O
- Formula
- C18H18N4O4
- InChIKey
- YIGWDZGGDHXFHD-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CONH2
- R6
- OCH2CH2OMe
- R7
- OH
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.36 | Approved · locked | CRV-2026-00436-017 |
| ASY-EGFR-WT-02 | EGFR WT | 7.66 | Approved · locked | CRV-2026-00472-017 |
| ASY-H1975-01 | H1975 cells | 5.66 | Approved · locked | CRV-2026-00542-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004099-01 | 23.1 | 95.0 | 2026-08-07 |
Calculated properties
- MW (g/mol)
- 354.4≤ 500
- cLogP
- 2.20≤ 4
- TPSA (Ų)
- 119.660–110 Ų
- HBD
- 3
- HBA
- 7
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 26
- Fsp³
- 0.17
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 3.57≤ 5
- Solubility (µM)
- 84.0≥ 50 µM
- Clint (µL/min/mg)
- 14.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 0.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004099
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