AFN-002936
testedSeries A · 2-anilino-4-arylpyrimidinesC23H14F3N31 batch · 3 results
Structure
- Canonical SMILES
- C#Cc1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc4ccccc4c3)n2)cc1
- Formula
- C23H14F3N3
- InChIKey
- PWNFJQGSGIBUQE-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- ethynyl
- R2
- CF3
- Ar
- Naphthalen-2-yl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 6.88 | Approved · locked | CRV-2026-00426-009 |
| ASY-EGFR-WT-02 | EGFR WT | 6.20 | Approved · locked | CRV-2026-00462-009 |
| ASY-H1975-01 | H1975 cells | 6.18 | Approved · locked | CRV-2026-00521-001 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002936-01 | 29.4 | 98.5 | 2026-07-27 |
Calculated properties
- MW (g/mol)
- 389.4≤ 500
- cLogP
- 6.04≤ 4
- TPSA (Ų)
- 37.860–110 Ų
- HBD
- 1
- HBA
- 3
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 29
- Fsp³
- 0.04
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.71≤ 5
- Solubility (µM)
- 0.5≥ 50 µM
- Clint (µL/min/mg)
- 115.9≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.5
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002936
Nothing has been done to this record since the library was loaded. A registration, or a correction to one, is written here with its actor and the UTC time.