AFN-003861
testedSeries B · 4-anilinoquinazolinesC23H25N5O31 batch · 3 results
Structure
- Canonical SMILES
- COc1cc2ncnc(Nc3ccc(C#N)cc3)c2cc1OCCCN1CCOCC1
- Formula
- C23H25N5O3
- InChIKey
- KGLORNNDLIPOSB-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CN
- R6
- O(CH2)3-morpholino
- R7
- OMe
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.65 | Approved · locked | CRV-2026-00434-013 |
| ASY-EGFR-WT-02 | EGFR WT | 8.33 | Approved · locked | CRV-2026-00470-013 |
| ASY-H1975-01 | H1975 cells | 6.87 | Approved · locked | CRV-2026-00537-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003861-01 | 28.1 | 97.8 | 2026-07-10 |
Calculated properties
- MW (g/mol)
- 419.5≤ 500
- cLogP
- 3.35≤ 4
- TPSA (Ų)
- 92.560–110 Ų
- HBD
- 1
- HBA
- 8
- Rotatable bonds
- 8
- Aromatic rings
- 3
- Heavy atoms
- 31
- Fsp³
- 0.35
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.37≤ 5
- Solubility (µM)
- 10.0≥ 50 µM
- Clint (µL/min/mg)
- 21.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 13.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003861
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