AFN-003433
testedSeries B · 4-anilinoquinazolinesC27H34ClN5O41 batch · 3 results
Structure
- Canonical SMILES
- Clc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
- Formula
- C27H34ClN5O4
- InChIKey
- JGNJPRCBTCCINF-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Cl
- R6
- O(CH2)3-morpholino
- R7
- O(CH2)2-morpholino
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.02 | Approved · locked | CRV-2026-00430-014 |
| ASY-EGFR-WT-02 | EGFR WT | 8.67 | Approved · locked | CRV-2026-00466-014 |
| ASY-H1975-01 | H1975 cells | 5.86 | Rejected | CRV-2026-00529-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003433-01 | 22.5 | 98.7 | 2026-06-27 |
Calculated properties
- MW (g/mol)
- 528.0≤ 500
- cLogP
- 3.84≤ 4
- TPSA (Ų)
- 81.260–110 Ų
- HBD
- 1
- HBA
- 9
- Rotatable bonds
- 11
- Aromatic rings
- 3
- Heavy atoms
- 37
- Fsp³
- 0.48
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.80≤ 5
- Solubility (µM)
- 9.3≥ 50 µM
- Clint (µL/min/mg)
- 25.3≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003433
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