AFN-004100
testedSeries B · 4-anilinoquinazolinesC22H25N5O31 batch · 3 results
Structure
- Canonical SMILES
- NC(=O)c1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1
- Formula
- C22H25N5O3
- InChIKey
- VEPBMSZOGQUFTO-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CONH2
- 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 | 6.39 | Approved · locked | CRV-2026-00436-018 |
| ASY-EGFR-WT-02 | EGFR WT | 7.90 | Rejected | CRV-2026-00472-018 |
| ASY-H1975-01 | H1975 cells | 5.24 | Approved · locked | CRV-2026-00542-002 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004100-01 | 15.1 | 97.8 | 2026-07-16 |
Calculated properties
- MW (g/mol)
- 407.5≤ 500
- cLogP
- 2.57≤ 4
- TPSA (Ų)
- 102.660–110 Ų
- HBD
- 2
- HBA
- 7
- Rotatable bonds
- 8
- 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
- 3.88≤ 5
- Solubility (µM)
- 26.9≥ 50 µM
- Clint (µL/min/mg)
- 10.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 9.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004100
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