BBP-21597 Red
2D Structure
Key Metrics
Display Controls
PLK4 Docking Result
| Docking Rank | #1932 of 1,249 |
| Consensus Score | 0.2111 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 45.4 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.72 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 402.42 Da |
| TPSA | 60.1 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.60 |
| Fsp3 | 0.300 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.683 |
| SA Score | 2.59 (1=easy, 10=hard) |
| CNS MPO | 2.65 / 4.0 |
| Formula | C20H21F3N6 |
| Exact Mass | 402.178 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6385 |
| Best Source Rank | #804 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NYVUIMZVIFSFAZ-UHFFFAOYSA-N |
| Filter Pass | Yes |
Retrosynthetic Analysis
Retrosynthetic analysis not yet run for this compound.
About
Retrosynthetic analysis decomposes the target molecule into purchasable building blocks using learned reaction templates.
A feasible route means the molecule can theoretically be synthesized from commercially available starting materials.
Min steps indicates the shortest synthesis route found.
Matched Molecular Pair Analysis
Find structural transformations that improve BBB penetration by analyzing pairs of similar molecules with different predictions.
About MMP
Matched Molecular Pairs (MMPs) are pairs of molecules that differ by a single structural transformation.
By comparing BBB predictions across many such pairs, we identify systematic SAR rules — specific modifications that consistently improve or reduce BBB penetration.
Suggestions are based on transformations observed in similar molecules within the compound library.
Patent Landscape Screening
Screen this compound against global patent databases (SureChEMBL + PubChem).
About IP Screening
Searches performed:
- Exact structure match (SureChEMBL)
- Substructure / Markush coverage
- Similarity search (70% Tanimoto)
- PubChem patent annotations
Risk levels:
- CRITICAL Exact match in active patent
- HIGH Substructure / Markush hit
- MODERATE High similarity (>85%)
- LOW Moderate similarity
- CLEAR No hits found