AFN-004012
testedSeries B · 4-anilinoquinazolinesC22H24N6O1 batch · 3 results
Structure
- Canonical SMILES
- C=CC(=O)Nc1ccc2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2c1
- Formula
- C22H24N6O
- InChIKey
- UFWRLWIZIREBPJ-UHFFFAOYSA-N
- Series
- B · 4-anilinoquinazolines
- R1
- 4-Me-piperazin-1-yl
- 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 | 7.66 | Approved · locked | CRV-2026-00436-004 |
| ASY-EGFR-WT-02 | EGFR WT | 7.95 | Rejected | CRV-2026-00472-004 |
| ASY-H1975-01 | H1975 cells | 6.38 | Approved · locked | CRV-2026-00540-004 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-004012-01 | 28.3 | 99.7 | 2026-09-01 |
Calculated properties
- MW (g/mol)
- 388.5≤ 500
- cLogP
- 3.25≤ 4
- TPSA (Ų)
- 73.460–110 Ų
- HBD
- 2
- HBA
- 6
- Rotatable bonds
- 5
- Aromatic rings
- 3
- Heavy atoms
- 29
- Fsp³
- 0.23
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 4.20≤ 5
- Solubility (µM)
- 19.8≥ 50 µM
- Clint (µL/min/mg)
- 21.0≤ 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-004012
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