AFN-003526
testedSeries B · 4-anilinoquinazolinesC24H30N4O31 batch · 3 results
Structure
- Canonical SMILES
- CCOc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OCCCN1CCOCC1
- Formula
- C24H30N4O3
- InChIKey
- HMZXMDKSZZHCGH-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- Me
- R6
- O(CH2)3-morpholino
- R7
- OEt
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.79 | Approved · locked | CRV-2026-00430-032 |
| ASY-EGFR-WT-02 | EGFR WT | 8.54 | Approved · locked | CRV-2026-00466-032 |
| ASY-H1975-01 | H1975 cells | 6.05 | Approved · locked | CRV-2026-00531-008 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003526-01 | 43.2 | 97.2 | 2026-06-13 |
Calculated properties
- MW (g/mol)
- 422.5≤ 500
- cLogP
- 4.18≤ 4
- TPSA (Ų)
- 68.760–110 Ų
- HBD
- 1
- HBA
- 7
- Rotatable bonds
- 9
- Aromatic rings
- 3
- Heavy atoms
- 31
- Fsp³
- 0.42
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.25≤ 5
- Solubility (µM)
- 5.5≥ 50 µM
- Clint (µL/min/mg)
- 36.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.4
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003526
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