AFN-003868
testedSeries B · 4-anilinoquinazolinesC18H13N5O1 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C#N)cc3)c2c1
- Formula
- C18H13N5O
- InChIKey
- MCLUBXCGBSJOCK-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- CN
- R6
- acrylamido
- 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 | 7.91 | Approved · locked | CRV-2026-00434-014 |
| ASY-EGFR-WT-02 | EGFR WT | 7.92 | Approved · locked | CRV-2026-00470-014 |
| ASY-H1975-01 | H1975 cells | 6.77 | Approved · locked | CRV-2026-00537-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-003868-01 | 46.0 | 96.5 | 2026-06-19 |
Calculated properties
- MW (g/mol)
- 315.3≤ 500
- cLogP
- 3.37≤ 4
- TPSA (Ų)
- 90.760–110 Ų
- HBD
- 2
- HBA
- 5
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 24
- Fsp³
- 0.00
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.71≤ 5
- Solubility (µM)
- 27.5≥ 50 µM
- Clint (µL/min/mg)
- 29.6≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 10.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-003868
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