AFN-004249
testedSeries B · 4-anilinoquinazolinesC27H35N5O51 batch · 3 results
Structure
- Canonical SMILES
- Oc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
- Formula
- C27H35N5O5
- InChIKey
- OKDOWRDLTRPVDP-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- OH
- 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 | 6.67 | Approved · locked | CRV-2026-00438-003 |
| ASY-EGFR-WT-02 | EGFR WT | 8.18 | Approved · locked | CRV-2026-00474-003 |
| ASY-H1975-01 | H1975 cells | 6.01 | Approved · locked | CRV-2026-00544-003 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004249-01 | 34.7 | 97.3 | 2026-07-27 |
Calculated properties
- MW (g/mol)
- 509.6≤ 500
- cLogP
- 2.89≤ 4
- TPSA (Ų)
- 101.460–110 Ų
- HBD
- 2
- HBA
- 10
- 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
- 3.91≤ 5
- Solubility (µM)
- 16.0≥ 50 µM
- Clint (µL/min/mg)
- 18.2≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 7.6
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-004249
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