AFN-004015
testedSeries B · 4-anilinoquinazolinesC25H30N6O31 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1cc2c(Nc3ccc(N4CCN(C)CC4)cc3)ncnc2cc1OCCOC
- Formula
- C25H30N6O3
- InChIKey
- PKOHTZHOMRMALS-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- 4-Me-piperazin-1-yl
- R6
- acrylamido
- R7
- OCH2CH2OMe
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.75 | Approved · locked | CRV-2026-00436-005 |
| ASY-EGFR-WT-02 | EGFR WT | 8.56 | Approved · locked | CRV-2026-00472-005 |
| ASY-H1975-01 | H1975 cells | 7.03 | Approved · locked | CRV-2026-00540-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004015-01 | 22.9 | 99.4 | 2026-08-15 |
Calculated properties
- MW (g/mol)
- 462.6≤ 500
- cLogP
- 3.27≤ 4
- TPSA (Ų)
- 91.960–110 Ų
- HBD
- 2
- HBA
- 8
- Rotatable bonds
- 9
- Aromatic rings
- 3
- Heavy atoms
- 34
- Fsp³
- 0.32
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.43≤ 5
- Solubility (µM)
- 12.5≥ 50 µM
- Clint (µL/min/mg)
- 23.8≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004015
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