BBP-29651 Yellow
CCCCNc1c(Nc2cc(C)[nH]n2)cnn(CCc2ccccc2)c1=O
0.401
Platform Score
2D Structure
C20H26N6O | Exact mass: 366.2168
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
366
MW
3
HBD
3.5
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 366.47 Da |
| TPSA | 87.6 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 3.47 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 9 |
| Rings | 3 (3 aromatic) |
| QED | 0.505 |
| SA Score | 2.59 (1=easy, 10=hard) |
| CNS MPO | 2.29 / 4.0 |
| Formula | C20H26N6O |
| Exact Mass | 366.2168 |
Classification
| Scaffold (Murcko) | CC1CC(CC2CCCC2)CCC1CCC1CCCCC1 |
| Source Versions | v9 |
| Best Source Score | 0.3628 |
| Best Source Rank | #452 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CSAXUXOQRDDHEY-UHFFFAOYSA-N |
| Filter Pass | Yes |