AFN-003841
testedSeries B · 4-anilinoquinazolinesC22H23N5O31 batch · 3 results
Structure
- Canonical SMILES
- COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCN1CCOCC1
- Formula
- C22H23N5O3
- InChIKey
- CQSBVLKWIBCXSA-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CN
- R6
- OMe
- 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 | 7.35 | Approved · locked | CRV-2026-00434-009 |
| ASY-EGFR-WT-02 | EGFR WT | 8.34 | Approved · locked | CRV-2026-00470-009 |
| ASY-H1975-01 | H1975 cells | 6.73 | Approved · locked | CRV-2026-00537-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003841-01 | 22.0 | 95.2 | 2026-08-20 |
Calculated properties
- MW (g/mol)
- 405.5≤ 500
- cLogP
- 2.96≤ 4
- TPSA (Ų)
- 92.560–110 Ų
- HBD
- 1
- HBA
- 8
- Rotatable bonds
- 7
- Aromatic rings
- 3
- Heavy atoms
- 30
- Fsp³
- 0.32
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 3.91≤ 5
- Solubility (µM)
- 37.8≥ 50 µM
- Clint (µL/min/mg)
- 18.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 11.2
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003841
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