BBP-20027 Yellow
Cc1cc(N2CCC(N(C)c3nc(C)cc(Nc4cc(C5CC5)[nH]n4)n3)CC2)sn1
0.463
Platform Score
2D Structure
C21H28N8S | Exact mass: 424.2158
Key Metrics
-6.8
Vina (kcal/mol)
#2530
Docking Rank
1
Hinge Binder
86
TPSA
425
MW
2
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-6.79
kcal/mol (molecular docking)
| Docking Rank | #2530 of 1,249 |
| Consensus Score | 0.1750 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 58.1 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.77 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 424.58 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 8 |
| SlogP | 4.00 |
| Fsp3 | 0.524 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.618 |
| SA Score | 3.24 (1=easy, 10=hard) |
| CNS MPO | 1.97 / 4.0 |
| Formula | C21H28N8S |
| Exact Mass | 424.2158 |
Classification
| Scaffold (Murcko) | C1CC(CC2CCC(C3CCCC3)CC2)CC(CC2CCC(C3CC3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6192 |
| Best Source Rank | #975 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CPFYMLNORRWTCP-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.