BBP-20570 Yellow
Cc1cc(Nc2ncc(F)c(N3CCC(C(=O)c4ccc(Cl)s4)CC3)n2)n[nH]1
0.422
Platform Score
2D Structure
C18H18ClFN6OS | Exact mass: 420.0935
Key Metrics
-6.9
Vina (kcal/mol)
#2138
Docking Rank
1
Hinge Binder
87
TPSA
421
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
| Docking Rank | #2138 of 1,249 |
| Consensus Score | 0.1986 |
| 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 0.7 (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 | 420.90 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.21 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.601 |
| SA Score | 2.79 (1=easy, 10=hard) |
| CNS MPO | 1.88 / 4.0 |
| Formula | C18H18ClFN6OS |
| Exact Mass | 420.0935 |
Classification
| Scaffold (Murcko) | CC(C1CCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6455 |
| Best Source Rank | #666 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | BGQSWPMUXSBYSI-UHFFFAOYSA-N |
| Filter Pass | Yes |