AFN-003956
testedSeries B · 4-anilinoquinazolinesC25H31N5O31 batch · 3 results
Structure
- Canonical SMILES
- c1nc(Nc2ccc(N3CCOCC3)cc2)c2cc(OCCCN3CCOCC3)ccc2n1
- Formula
- C25H31N5O3
- InChIKey
- OPVZBBMPESLUFT-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- morpholin-4-yl
- R6
- O(CH2)3-morpholino
- R7
- H
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.52 | Approved · locked | CRV-2026-00434-026 |
| ASY-EGFR-WT-02 | EGFR WT | 8.21 | Approved · locked | CRV-2026-00470-026 |
| ASY-H1975-01 | H1975 cells | 5.78 | Approved · locked | CRV-2026-00539-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003956-01 | 31.9 | 97.4 | 2026-10-09 |
Calculated properties
- MW (g/mol)
- 449.6≤ 500
- cLogP
- 3.31≤ 4
- TPSA (Ų)
- 72.060–110 Ų
- HBD
- 1
- HBA
- 8
- Rotatable bonds
- 8
- Aromatic rings
- 3
- Heavy atoms
- 33
- Fsp³
- 0.44
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.22≤ 5
- Solubility (µM)
- 13.2≥ 50 µM
- Clint (µL/min/mg)
- 22.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 14.0
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003956
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