BBP-15546 Yellow
Cc1ccc(N(C)c2nc(Nc3cc(C)[nH]n3)c(C3CC3)c(N(C)C(C)C)n2)nc1
0.426
Platform Score
2D Structure
C22H30N8 | Exact mass: 406.2593
Key Metrics
-7.2
Vina (kcal/mol)
#1185
Docking Rank
1
Hinge Binder
86
TPSA
407
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
| Docking Rank | #1185 of 1,249 |
| Consensus Score | 0.2489 |
| 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 |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 406.54 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.45 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 7 |
| Rings | 4 (3 aromatic) |
| QED | 0.600 |
| SA Score | 3.21 (1=easy, 10=hard) |
| CNS MPO | 1.87 / 4.0 |
| Formula | C22H30N8 |
| Exact Mass | 406.2593 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1 |
| Source Versions | v9 |
| Best Source Score | 0.6460 |
| Best Source Rank | #254 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | IDBVLNRVBJMIEH-UHFFFAOYSA-N |
| Filter Pass | Yes |