AFN-000595
testedSeries A · 2-anilino-4-arylpyrimidinesC19H15BrN41 batch · 3 results
Structure
- Canonical SMILES
- Cn1cc(-c2ccnc(Nc3ccc(Br)cc3)n2)c2ccccc21
- Formula
- C19H15BrN4
- InChIKey
- KBALPAHUIVXFBZ-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- Br
- R2
- H
- Ar
- 1-Me-indol-3-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 | 7.32 | Approved · locked | CRV-2026-00405-006 |
| ASY-EGFR-WT-02 | EGFR WT | 5.94 | Approved · locked | CRV-2026-00444-006 |
| ASY-H1975-01 | H1975 cells | 6.36 | Approved · locked | CRV-2026-00484-006 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-000595-01 | 47.7 | 96.0 | 2026-06-14 |
Calculated properties
- MW (g/mol)
- 379.3≤ 500
- cLogP
- 5.14≤ 4
- TPSA (Ų)
- 42.760–110 Ų
- HBD
- 1
- HBA
- 4
- Rotatable bonds
- 3
- Aromatic rings
- 4
- Heavy atoms
- 24
- Fsp³
- 0.05
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.30≤ 5
- Solubility (µM)
- 2.0≥ 50 µM
- Clint (µL/min/mg)
- 42.4≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 18.1
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-000595
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