AFN-004018
testedSeries B · 4-anilinoquinazolinesC22H23ClN6O1 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1Cl
- Formula
- C22H23ClN6O
- InChIKey
- DHBKWXBXWUMRBF-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- 4-Me-piperazin-1-yl
- R6
- acrylamido
- 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 | 7.98 | Approved · locked | CRV-2026-00436-006 |
| ASY-EGFR-WT-02 | EGFR WT | 8.19 | Approved · locked | CRV-2026-00472-006 |
| ASY-H1975-01 | H1975 cells | 6.69 | Approved · locked | CRV-2026-00540-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004018-01 | 30.2 | 95.9 | 2026-06-18 |
Calculated properties
- MW (g/mol)
- 422.9≤ 500
- cLogP
- 3.90≤ 4
- TPSA (Ų)
- 73.460–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 30
- Fsp³
- 0.23
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.51≤ 5
- Solubility (µM)
- 8.4≥ 50 µM
- Clint (µL/min/mg)
- 30.0≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004018
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